Sébastien Le Roux
Parcours scientifique
- Since January 2012 : Institut de Physique et Chimie des Matériaux de Strasbourg, France
CNRS Research Engineer at Département des Matériaux Organiques
- June 2010 – December 2011 : Institut de Physique et Chimie des Matériaux de Strasbourg, France
Post-doc in computational materials science : First-Principles modeling GexSe1-x chalcogenide glasses– Département de Chimie des Matériaux Inorganiques
- January 2009 – Mai 2010 : Central Michigan University, Mt. Pleasant, U.S.A.
Post-doc in computational materials science : Development of the I.S.A.A.C.S. software and RMC study of (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses – Physics Department
- April 2004 -July 2008 : Université Montpellier 2, Montpellier, France
Ph.D. thesis : Ab-initio Molecular Dynamics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag chalcogenide glasses – Institut Charles Gerhardt – UMR 5253 CNRS
Education
- 2004-2008 : Ph.D. thesis in chemistry and physicochemistry of materials science at Université Montpellier 2
My Ph.D. thesis (in French) :
- PDF version for screen reading (7.4 Mo)
- PDF version for printing (7.3 Mo)
- 2002-2003 : D.E.A. in theoretical and computational chemistry at Université de Rennes 1
- 2000-2002 : Maîtrise of chemistry at Université de Rennes 1
- 2000-2001 : Licence of chemistry at Université de Rennes 1
- 1997-2000 : D.E.U.G. in biology at Université de Bretagne Sud
Invited communications
- 2013
- I.C.A.M.D. 2013, 11 December 2013, Jeju Island (Korea), S. Le Roux, M. Boero and C. Massobrio,
Accessing the physico-chemical properties of nano-objects : an overview using first-principles molecular dynamics.
- 2012
- C.A.S.M.G. 2012, 6 June 2012, Strasbourg (France), S. Le Roux and C. Massobrio,
DFT studies of the atomic structure of disordered chalcogenides.
Oral communications
- 2012
- S.iM.a.De.s. V, 13 December 2012, Marseille (France), S. Le Roux, M. Celino and C. Massobrio
Propriétés structurales de systèmes désordonnés GeSx 2 ≤ x ≤ 4 par dynamique moléculaire ab-initio de type Car-Parrinello.
- G.O.M.D. 2012, 23 May 2012, Saint Louis (USA), S. Le Roux and C. Massobrio
DFT studies of the atomic structure of disordered chalcogenides.
- G.O.M.D. 2012, 22 May 2012, Saint Louis (USA), S. Le Roux and V. Petkov
Three dimensional structure of multicomponent (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-energy x-ray diffraction and constrained Reverse Monte Carlo simulations.
- G.O.M.D. 2012, 22 May 2012, Saint Louis (USA), S. Le Roux and C. Massobrio
Structural properties of liquid and amorphous Ge2Se3 : First-Principles Molecular Dynamics studies
- 2011
- S.iM.a.De.s. IV, 27 January 2011, Paris (France), S. Le Roux and C. Massobrio
Structural properties of liquid Ge2Se3 a First-Principles Molecular Dynamics study
- 2010
- Matériaux 2010, 21 Octobre 2010, Nantes (France), S. Le Roux, M. Boero and C. Massobrio
Modélisation de la matière désordonnée par dynamique moléculaire ab-initio.
- E.M.R.S. 2010 Fall meeting, 13-17 September 2010, Warsaw (Pologne), S. Le Roux and P. Jund
Ring statistics : new approach and application to SiO2 and GeS2 glasses.
- 2009
- Workshop on Topology, Structure and Dynamics in Non-Crystalline Solids, 20-24 September 2009, Paris (France), S. Le Roux and V. Petkov
I.S.A.A.C.S. – Interactive Structure Analysis of Amorphous and Crystalline Systems.
- 2008
- XVIth I.S.N.O.G., 20-25 April 2008, Montpellier (France), S. Le Roux and P. Jund
Charged zones in amorphous GeS2 : new evidence of the broken chemical order in glasses.
- 2007
- XXIst International Congress on Glass, 1-6 July 2007, Strasbourg (France), S. Le Roux and P. Jund
Charged zones in amorphous GeS2 : new evidence of the broken chemical order in glasses.
- 2006
- Journée Jeunes Chercheurs du CINES, 19 September 2006, Montpellier (France), S. Le Roux and P. Jund
Cooling rate effect on the structural properties of glassy GeS2 : a dft-based molecular dynamics study.
Publications
- 2020
- C. Massobrio, A. Bouzid, M. Boero, G. Ori, E. Martin and S. Le Roux – J. Phys. D: App. Phys. – 53(3) : 033002 (2020)
Chalcogenide glasses for innovation in applied science: fundamental issues and new insights.
[https://dx.doi.org/10.1088/1361-6463/ab48a4]
- 2019
- G. Ori, A. Bouzid, E. Martin, C. Massobrio, S. Le Roux and M. Boero – Sol. State Phys. – 95 :105925 (2019)
Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials.
[https://dx.doi.org/10.1016/j.solidstatesciences.2019.06.014]
- 2018
- C. Massobrio, E. Martin, Z. Chaker, M. Boero, A. Bouzid, S. Le Roux, and G. Ori – Frontiers in materials – 5 :78 (2018)
Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides.
[https://dx.doi.org/10.3389/fmats.2018.00078]- Z. Chaker, G. Ori, C. Tugene, S. Le Roux, M. Boero, C. Massobrio, E. Martin and A. Bouzid – J. Non-Cryst. Solids – 499 :167-172 (2018)
The role of dispersion forces on the atomic structure of glassy chalcogenides: the case of GeSe4 and GeS4.
[https://dx.doi.org/10.1016/j.jnoncrysol.2018.07.012]- E. Martin, P.L. Palla, F. Cleri, A. Bouzid, G. Ori, S. Le Roux, M. Boero and C. Massobrio – J. Non-Cryst. Solids – 498 :10-193 (2018)
On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: the case of glassy GeTe4.
[https://dx.doi.org/10.1016/j.jnoncrysol.2018.05.014]- M. Wierez-Kien, A.D. Craciun, A.V. Pinon, S. Le Roux, J.L. Gallani and M.V. Rastei – Nanotechnology – 29(15) :155704 (2018)
Interface bonding in silicon oxide nanocontacts: interaction potentials and force measurements.
[https://dx.doi.org/10.1016/10.1088/1361-6528/aaad4f]
- 2016
- S. Le Roux, A. Bouzid, K. Y. Kim, S. Han, A. Ziedler, P. S. Salmon and C. Massobrio – J. Chem. Phys. – 145(8) :084502 (2016)
Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects.
[https://dx.doi.org/10.1063/1.4961265]
- 2015
- B. Ozdamar, M. Boero, C. Massobrio, D. Felder-Flesch and S. Le Roux – J. Chem. Phys. – 143(11) :114308 (2015)
Exohedral M-C60 and M2-C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis.
[https://dx.doi.org/10.1063/1.4930264]- A. Bouzid, S. Le Roux, G. Ori., M. Boero and C. Massobrio – J. Chem. Phys. – 143(3) :034504 (2015)
Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study.
[https://dx.doi.org/10.1063/1.4926830]- M. Boero, A. Bouzid, S. Le Roux, B. Ozdamar and C. Massobrio – Book chapter in Molecular Dynamics Simulations of Disordered Materials – Springer (2015)
First-Principles Molecular Dynamics Methods: An Overview.
[http://www.springer.com/us/book/9783319156743]- A. Bouzid, S. Le Roux, G. Ori, C. Tugène, M. Boero, and C. Massobrio – Book chapter in Molecular Dynamics Simulations of Disordered Materials – Springer (2015)
First-Principles Modeling of Binary Chalcogenides: Recent Accomplishments and New Achievements.
[http://www.springer.com/us/book/9783319156743]
- 2014
- K. Wezka, A. Bouzid, K. J. Pizzey, P. S. Salmon, A. Zeidler, S. Klotz, H. E. Fischer, C. L. Bull, M. G. Tucker, M. Boero, S. Le Roux, C. Tugène, and C. Massobrio – Physical Review B – 90 :054206 (2014)
The density-driven defect-mediated network collapse of GeSe2 glass.
[https://dx.doi.org/10.1103/PhysRevB.90.054206]- D. Mbongo Djimbi, S. Le Roux, C. Massobrio and M. Boero – Journal of Physics : Condensed Matter – 26(10) :104206 (2014)
Metal – organic molecule – metal nano-nunctions : A close contact between first-principles simulations and experiments.
[https://dx.doi.org/10.1088/0953-8984/26/10/104206]
- 2013
- M. Celino, S. Le Roux, G. Ori, B. Coasne, A. Bouzid, M. Boero, and C. Massobrio – Physical Review B – 88 :174201 (2013)
First-principles molecular dynamics study of glassy GeS2 : Atomic structure and bonding properties.
[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.174201]- S. Le Roux, A. Bouzid, M. Boero and C. Massobrio – Journal of Chemical Physics – 138 :174505 (2013)
The structure of liquid GeSe revisited : A first principles molecular dynamics study.
[https://dx.doi.org/10.1063/1.4803115]- M. Micoulaut, A. Kachmar, M. Bauchy, S. Le Roux, C. Massobrio and M. Boero – Physical Review B – 88 :054203 (2013)
Structure, topology, rings, and vibrational and electronic properties of Gex Se1−x glasses across the rigidity transition : A numerical study.
[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.054203]
- 2012
- S. Le Roux, A. Bouzid, M. Boero and C. Massobrio – Physical Review B – 86 :224201 (2012)
Structural properties of glassy Ge2Se3 from first-principles molecular dynamics.
[http://prb.aps.org/abstract/PRB/v86/i22/e224201]- E. Furet, K. Sykina, B. Bureau, S. Le Roux and C. Massobrio – Chemical Physics Letters – 547 :30-34 (2012)
Network connectivity and extended Se chains in the atomic structure of glassy GeSe4.
[https://dx.doi.org/10.1016/j.cplett.2012.07.077]- M. Micoulaut, S. Le Roux, and C. Massobrio – Journal of Chemical Physics – 136 :224504 (2012)
Investigation of size effects on the structure of liquid GeSe2 calculated via first-principles molecular dynamics.
[https://dx.doi.org/10.1063/1.4722101]
- 2011
- S. Le Roux, M. Boero, M. Micoulaut, A. Zeidler, P.S. Salmon and C. Massobrio – Physical Review B – 84 :134203 (2011)
Structural properties of liquid Ge2Se3 : a first principles study.
[http://prb.aps.org/abstract/PRB/v84/i13/e134203]- M. Bauchy, M. Micoulaut, M. Celino, S. Le Roux, M. Boero and C. Massobrio – Physical Review B – 84 :054201 (2011)
Angular rigidity in tetrahedral network glasses with changing composition.
[http://prb.aps.org/abstract/PRB/v84/i5/e054201]- S. Le Roux and V. Petkov – Journal of Physics : Condensed Matter – 23(3) :035403 (2011)
Three dimensional structure of multicomponent (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-energy x-ray diffraction and constrained Reverse Monte Carlo simulations.
[https://dx.doi.org/10.1088/0953-8984/23/3/035403]
- 2010
- S. Le Roux and P. Jund – Computational Materials Science 49 :70-83 (2010)
Ring statistics analysis of topological networks : new approach and application to amorphous GeS2 and SiO2 systems.
[https://dx.doi.org/10.1016/j.commatsci.2010.04.023]- S. Le Roux and V. Petkov – Journal of Applied Crystallography – 43 :181-185 (2010)
I.S.A.A.C.S. – Interactive Structure Analysis of Amorphous and Crystalline Systems.
[https://dx.doi.org/10.1107/S0021889809051929]
- 2009
- S. Le Roux and P. Jund – Verre – 15(6) :54-59 (2009)
Influence de la température sur la diffusion des ions sodium et leur connectivité dans des verres (Na2S)0.33 (GeS2)0.66
[http://www.verreonline.fr/dos_them/roux2.pdf]
- 2008
- S. Le Roux and P. Jund – Journal of Non-Crystalline Solids – 355(37-42) :1807 (2008)
On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations.
[https://dx.doi.org/10.1016/j.jnoncrysol.2008.12.023]
- 2007
- S. Blaineau, S. Le Roux and P. Jund – Journal of Physics : Condensed Matter – 19(45) :455207 (2007)
Ab-initio molecular dynamics study of GeS2 : from the crystal to the glass.
[https://dx.doi.org/10.1088/0953-8984/19/45/455207]- N. Faux, F.R.L. Guen, P. Le Poul, B. Caro, N. Le Poul, Y. Le Mest, S.J. Green, S. Le Roux, S. Kahlal and J.Y. Saillard – Tetrahedron – 63(30) :7142 (2007)
Synthesis of bis-2H and 4H-chalcogenapyrans and benzochalcogenapyrans via Pd-0 catalyzed dimerization of Fischer type carbene complexes : redox propertie sand electronic structure of these new extended e- rich molecules.
[https://dx.doi.org/10.1016/j.tet.2007.04.099]- S. Le Roux and P. Jund – Journal of Physics : Condensed Matter – 19(19) :196102 (2007)
Influence of the cooling rate on the glass transition temperature and the structural properties of glassy GeS2 : an ab-initio molecular dynamics study.
[https://dx.doi.org/10.1088/0953-8984/19/19/196102]
Posters
- 2010
- E.M.R.S. 2010 Fall meeting, 13-17 September 2010, Warsaw (Pologne), S. Le Roux and V. Petkov
Three dimensional structure of multicomponent (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-energy x-ray diffraction and constrained Reverse Monte Carlo simulations.
[Download PNG version]- E.M.R.S. 2010 Fall meeting, 13-17 September 2010, Warsaw (Pologne), S. Le Roux and V. Petkov
I.S.A.A.C.S. – Interactive Structure Analysis of Amorphous and Crystalline Systems.
[Download PNG version]
- 2006
- Journées de la Matiére Condensée, 1-5 September 2006, Toulouse (France), S. Le Roux and P. Jund
Cooling rate effect on the structural properties of glassy GeS2 : a dft-based molecular dynamics study.
[Download PDF version]
Divers
- Languages :
- French
- English : read, written, spoken – fluent
- Espagnol : read, written, spoken – fluent
- Computing :
- Very good knowledge of Linux, Unix, MacOSX and Windows systems
- Software developer on Linux, Unix, MacOSX and Windows systems
- Very good knowledge of shell (Bourne and C/TC shells) programming
- Very good knowledge of Fortran (77 to 2xxx) programming
- Very good knowledge of C programming
- Good knowledge of MPI-parallel programming (for both C and Fortran)
- Good knowledge of HTML and web design (PHP+MySQL)
- Advanced knowledge, if not expert, of several computer programs covering the areas of chemistry, physics and mathematics :
- Molecular dynamics : CPMD, CP2K, DLPOLY, SIESTA, Fireball, VASP, ABINIT
- Theoretical chemistry : Gaussian, ADF
- Reverse Monte Carlo : RMCA, RMC++
- Data visualization : SCILAB, OpenDX, GRACE, GNUplot, Origin
- Miscealleanous : VMD, GULP, Materials Studio, CrystalMaker, Molden, Molekel, Pymol, Rasmol, Jmol