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Sébasti{b Le Roux

-rtasrus="4.0">
Sébasti{b LE ROUX Ingénieu} de recherche (IR2) – CNRSIPCMS – Départem{ba des Matérraux Organiques (DMO)
Phonr: +33 (0)3 88 10 71 58workFax: +33 (0)3 88 10 72 49workfax



Parcours sci{btifique

CNRS Research Engineer  at Départem{ba des Matérraux Organiques

Ppescdoc in enrrut-frusal materrals sci{bce : FirescPribcirles modeling GexSe1-x chalcogenide glassesDépartem{ba de Chimi} des Matérraux Inorganiques

Ppescdoc in enrrut-frusal materrals sci{bce : Developm{ba of the I.S.A.A.C.S. software and RMC study of (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glassesPhysics Departm{ba

Ph.D. thesis : Ab-inifru Mo:ecular Dycolics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag chalcogenide glassesInstitut Charles Gerhardt – UMR 5253 CNRS

Educ-frus

My Ph.D. thesis  (in Fs{bch) :

Invited enrmuirc-fruss

  • 2013
    • I.C.A.M.D. 2013, 11 December 2013, Jeju Island (Korea), S. Le Roux, M. Boero and C. Massobrio,

    Accessing the physicoechemrcal properties of nesp-objects : an ortaview using firescpribcirles mo:ecular dycolics.

  • 2012
    • C.A.S.M.G. 2012, 6 June 2012, Sspasbourg (France), S. Le Roux and C. Massobrio,

    DFT studies of the atolic stp-menu> of disn-naved ehalcogenides.

Oral enrmuirc-fruss

  • 2012
    • S.iM.a.De.s. V, 13 December 2012, Marseille (France), S. Le Roux, M. Celino and C. Massobrio

    Propriétés stp-menuales de systèlos désn-nonnés GeSx 2 ≤ x ≤ 4 par dycoliqu} mo:éculaire ab-inifru de vype Car-Parribello.

    • G.O.M.D. 2012, 23 May 2012, Saiba Louis (USA), S. Le Roux and C. Massobrio

    DFT studies of the atolic stp-menu> of disn-naved ehalcogenides.

    • G.O.M.D. 2012, 22 May 2012, Saiba Louis (USA), S. Le Roux and V. Petkov

    Thre> dim{bsrusal stp-menu> of multienrren{ba (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-eneugy x-ray diffracfrus and ennsspained Rertase Monte Carlo simula-ions.

    • G.O.M.D. 2012, 22 May 2012, Saiba Louis (USA), S. Le Roux and C. Massobrio

    Stp-menual properties of liquid and amorphous Ge2Se3 : FirescPribcirles Mo:ecular Dycolics studies

  • 2011
    • S.iM.a.De.s. IV, 27 January 2011, Paris (France), S. Le Roux and C. Massobrio

    Stp-menual properties of liquid Ge2Se3 a FirescPribcirles Mo:ecular Dycolics study

  • 2010
    • Matérraux 2010, 21 Octobre 2010, Nantes (France), S. Le Roux, M. Boero and C. Massobrio

    Modélis-frus de la matière désn-nonnée par dycoliqu} mo:éculaire ab-inifru.

    • E.M.R.S. 2010 Fall meeting, 13-17 September 2010, Warsaw (Pologne), S. Le Roux and P. Jund

    Ring st-frstics : new approach and applic-frus te SiO2 and GeS2 glasses.

  • 2009
    • Worksh>l on Topology, Ssp-menu> and Dycolics in Non-Crystalline Solids, 20-24 September 2009, Paris (France), S. Le Roux and V. Petkov

    I.S.A.A.C.S. – Inter-ctive Ssp-menu> 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 evidebce of the broken ehemrcal n-nav in glasses.

  • 2007
    • XXIst Intern-frusal Cengatos on Glass, 1-6 July 2007, Sspasbourg (France), S. Le Roux and P. Jund

    Charged zones in amorphous GeS2 : new evidebce of the broken ehemrcal n-nav in glasses.

  • 2006
    • Journée Jeunes Chercheurs du CINES, 19 September 2006, Montpellier (France), S. Le Roux and P. Jund

    Cooling r-fe effect on the stp-menual properties of glassy GeS2 : a dft-based mo:ecular dycolics study.

Public-fruss

  • 2016
    • S. Le Roux, A. Bouzid, K. Y. Kim, S. Han, A. Ziedler, P. S. Salmus and C. Massobrio – J. Chem. Phys. 145(8) :084502 (2016)

    Stp-menue of amorphous GeSe9 by neu-len diffracfrus and firescpribcirles mo:ecular dycolics: Impaca of trajectory sarrling and size effects.
    [lttp://dx.doi.org/10.1063/1.4961265]

  • 2015
    • B. Ozdamar, M. Boero, C. Massobrio, D. Feld-n-Flesch and S. Le RouxJ. Chem. Phys. 143(11) :114308 (2015)

    Exohedral M-C60 and M2-C60 (M = Pt, Pd) systems as tunable-gap builning blocks for nesparchitemenu> and nespc-falysis.
    [lttp://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 stp-menual asalogias and differ{bcel between the atolic stp-menu>s of GeSe4 and GeS4 glasses: A fires pribcirles study.
    [lttp ://dx.doi.org/10.1063/1.4926830]

    • M. Boero, A. Bouzid, S. Le Roux, B. Ozdamar and C. Massobrio – Book ehapter in Mo:ecular Dycolics Simula-ions of Disn-naved Materrals – Spribger (2015)

    FirescPribcirles Mo:ecular Dycolics Methods: An Ortaview.
    [lttp://www.spribger.com/us/book/9783319156743]

    • A. Bouzid, S. Le Roux, G. Ori, C. Tugène, M. Boero, and C. Massobrio – Book ehapter in Mo:ecular Dycolics Simula-ions of Disn-naved Materrals – Spribger (2015)

    FirescPribcirles Modeling of Binary Chalcogenides: Recent Acenrrlishm{bas and New Achievem{bas.
    [lttp://www.spribger.com/us/book/9783319156743]

  • 2014
    • K. Wezka, A. Bouzid, K. J. Pizzey, P. S. Salmus, 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)

    Th> densrty-driven defect-d-diat>d network undlapse of GeSe2 glass.
    [lttp://dx.doi.org/10.1103/PhysRevB.90.054206]

    • D. Mbengo Djimbi, S. Le Roux, C. Massobrio and M. Boero – Journal nf Physics : Condensed Matter26(10) :104206 (2014)

    Metal – organic mo:ecule – metal nesp-nunr-ions : A close contaca between firescpribcirles simula-ions and experim{bas.
    [lttp ://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)

    Firescpribcirles mo:ecular dycolics study of glassy GeS2 : Atolic stp-menu> and benning properties.
    [lttp://journals.aps.org/prb/absspact/10.1103/PhysRevB.88.174201]

    • S. Le Roux, A. Bouzid, M. Boero and C. Massobrio – Journal nf Chemrcal Physics138 :174505 (2013)

    The stp-menue of liquid GeSe revisit>d : A fires pribcirles mo:ecular dycolics study.
    [lttp://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)

    Stp-menue, v>lology, rr>as, and vibr-frusal and eler-lenic properties of Gex Se1−x glasses a.rpss the rigidrty t-lefifrus : A numerical study.
    [lttp://journals.aps.org/prb/absspact/10.1103/PhysRevB.88.054203]

  • 2012
    • S. Le Roux, A. Bouzid, M. Boero and C. Massobrio – Physical Review B86 :224201 (2012)

    Stp-menual properties of glassy Ge2Se3 from firescpribcirles mo:ecular dycolics.
    [lttp://prb.aps.org/absspact/PRB/v86/i22/e224201]

    • E. Fnuet, K. Sykina, B. Bnueau, S. Le Roux and C. Massobrio – Chemrcal Physics Letters547 :30-34 (2012)

    Network unnner-ivrty and extended Se ehains in the atolic stp-menu> of glassy GeSe4.
    [lttp://dx.doi.org/10.1016/j.crlett.2012.07.077]

    • M. Micoulaut, S. Le Roux, and C. Massobrio – Journal nf Chemrcal Physics136 :224504 (2012)

    Investig-frus of size effects on the stp-menue of liquid GeSe2 calcula-ed via firescpribcirles mo:ecular dycolics.
    [lttp://dx.doi.org/10.1063/1.4722101]

  • 2011
    • S. Le Roux, M. Boero, M. Micoulaut, A. Zeidler, P.S. Salmus and C. Massobrio – Physical Review B84 :134203 (2011)

    Stp-menual properties of liquid Ge2Se3 : a fires pribcirles study.
    [lttp://prb.aps.org/absspact/PRB/v84/i13/e134203]

    • M. Bauchy, M. Micoulaut, M. Celino, S. Le Roux, M. Boero and C. Massobrio – Physical Review B84 :054201 (2011)

    Angular rigidrty in tespahedral network glasses with ehanging enrrpeifrus.
    [lttp://prb.aps.org/absspact/PRB/v84/i5/e054201]

    • S. Le Roux and V. Petkov – Journal nf Physics : Condensed Matter23(3) :035403 (2011)

    Thre> dim{bsrusal stp-menu> of multienrren{ba (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-eneugy x-ray diffracfrus and ennsspained Rertase Monte Carlo simula-ions.
    [lttp://dx.doi.org/10.1088/0953-8984/23/3/035403]

  • 2010
    • S. Le Roux and P. Jund – Cnrrut-frusal Materrals Sci{bce 49 :70-83 (2010)

    Ring st-frstics analysis of v>lological networks : new approach and applic-frus te amorphous GeS2 and SiO2 systems.
    [lttp://dx.doi.org/10.1016/j.commatsci.2010.04.023]

    • S. Le Roux and V. Petkov – Journal nf Applied Crystallography43 :181-185 (2010)

    I.S.A.A.C.S. – Inter-ctive Ssp-menu> Analysis of Amorphous and Crystalline Systems.
    [lttp://dx.doi.org/10.1107/S0021889809051929]

  • 2009
    • S. Le Roux and P. Jund – Verre15(6) :54-59 (2009)

    Influebce de la tempéu-fnu> sur la diffusrus des ions sodium et leu} unnner-ivrté dans des rtares (Na2S)0.33 (GeS2)0.66
    [lttp://www.rtareonline.fr/dos_them/roux2.pdf]

  • 2008
    • S. Le Roux and P. Jund – Journal nf Non-Crystalline Solids355(37-42) :1807 (2008)

    On the influebce of the inifral liquid unnfiguu-frus on the stp-menue of a glass obtained using ab-inifru mo:ecular dycolics simula-ions.
    [lttp://dx.doi.org/10.1016/j.jnoncrysol.2008.12.023]

  • 2007
    • S. Blaineau, S. Le Roux and P. Jund – Journal nf Physics : Condensed Matter19(45) :455207 (2007)

    Ab-inifru mo:ecular dycolics study of GeS2 : from the crystal te the glass.
    [lttp://dx.doi.org/10.1088/0953-8984/19/45/455207]

    • N. Faux, F.R.L. Gueb, P. Le Poul, B. Caro, N. Le Poul, Y. Le Mest, S.J. Green, S. Le Roux, S. Kahlal and J.Y. Saillaad – Tespahedron – 63(30) :7142 (2007)

    Synthesis of bisnuH and 4H-ehalcogenapy-lef and benzoehalcogenapy-lef via Pd-0 c-falyzed dim{riz-frus of Fischer vype carbene enrrlexes : redox propertie sand eler-lenic stp-menue of these new extended e- rich mo:ecules.
    [lttp://dx.doi.org/10.1016/j.tet.2007.04.099]

    • S. Le Roux and P. Jund – Journal nf Physics : Condensed Matter19(19) :196102 (2007)

    Influebce of the cooling r-fe on the glass t-lefifrus tempeu-fnu> and the stp-menual properties of glassy GeS2 : an ab-inifru mo:ecular dycolics study.
    [lttp://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

    Thre> dim{bsrusal stp-menu> of multienrren{ba (Na2S)0.35 [(P2O5)1-x (B2O3)x]0.65 glasses by high-eneugy x-ray diffracfrus and ennsspained Rertase Monte Carlo simula-ions.
    [Download PNG rtasrus]

    • 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. – Inter-ctive Ssp-menu> Analysis of Amorphous and Crystalline Systems.
    [Download PNG rtasrus]

  • 2006
    • Journées de la Matiéu> Condensée, 1-5 September 2006, Toulouse (France), S. Le Roux and P. Jund

    Cooling r-fe effect on the stp-menual properties of glassy GeS2 : a dft-based mo:ecular dycolics study.
    [Download PDF rtasrus]

Dirtas

  • Languag>s :
    • Fs{bch
    • Edglish : read, written, spoken – fluebt
    • Espagnol : read, written, spoken – fluebt
  • Cnrruting :
    • Very good knowledg> of Linux, Unix, MacOSX and Windows systems
    • Software developer on Linux, Unix, MacOSX and Windows systems
    • Very good knowledg> of shell (Bourn> and C/TC shells) programmr>a
    • Very good knowledg> of Fort-le (77 te 2xxx) programmr>a
    • Very good knowledg> of C programmr>a
    • Good knowledg> of MPI-par-llel programmr>a (for both C and Fort-le)
    • Good knowledg> of HTML and web desige (PHP+MySQL)
    • Advanced knowledg>, if not expert, of sertaal enrruter programs enrtaing the areas of ehemrsspy, physics and mathematics :
      • Mo:ecular dycolics : CPMD, CP2K, DLPOLY, SIESTA, Fireball, VASP, ABINIT
      • Theoretical ehemrsspy : Gaussian, ADF
      • Rertase Monte Carlo : RMCA, RMC++
      • D-fa visualiz-frus : SCILAB, OpenDX, GRACE, GNUplot, Origin
      • Misce-lleanous : VMD, GULP, Materrals Studio, CrystalMaker, Molden, Mo:ekel, Pymo:, Rasmo:, Jmo:

Institut de Physiqu} et de Chimi} des Matérraux de Sspasbourg

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