Sébastien LE ROUX – Recherche

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 materials5 :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. Solids499 :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. Solids498 :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 – Nanotechnology29(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 B90 :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 Matter26(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 B88 :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 Physics138 :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 B88 :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 B86 :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 Letters547 :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 Physics136 :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 B84 :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 B84 :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 Matter23(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 Crystallography43 :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 – Verre15(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 Solids355(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 Matter19(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 Matter19(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]

Com. orales

  • 2012
    • S.iM.a.De.s. V, 13 décembre 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 mai 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 mai 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 mai 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 janvier 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 septembre 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 septembre 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 avril 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 juillet 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 septembre 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.

Com. invitées

  • 2013
    • I.C.A.M.D. 2013, 11 décembre 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 juin 2012, Strasbourg (France), S. Le Roux and C. Massobrio,
    DFT studies of the atomic structure of disordered chalcogenides.