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INSTITUT DE PHYSIQUE ET DE CHIMIE DES MATERIAUX DE STRASBOURG
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Organic Materials (DMO) Research teams of DMO Conception and synthesis Sébastien Le Roux

Sébastien Le Roux

Photo of M. Sébastien LE ROUX
Sébastien LE ROUX Ingénieur de recherche (IR2) – CNRSIPCMS – Département des Matériaux Organiques (DMO)
Phone: +33 (0)3 88 10 71 58workFax: +33 (0)3 88 10 72 49workfax Email: INTERNET

Interactive Structure Analysis of Amorphous and Crystalline Systems
RINGS
RAD

Basic tutorial to CPMD calculations (English)
Basic tutorial to the CP2K input system for FPMD calculations (English)
Basic tutorial to Bash programming (English)
Basic tutorial to LaTeX programming (English)
LaTeX PowerPoint tutorial (English)
LaTeX tutorial - Examples

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

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