Sébastien Le Roux

• 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 Ge_xSe_1-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

• 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

• 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.

• 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 GeS_x 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
  • XXI^st 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.

• 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 Ge_x Se_1−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]

• 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]

• 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