Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems S Le Roux, P Jund
Computational Materials Science 49 (1), 70-83, 2010
470 2010 ISAACS–interactive structure analysis of amorphous and crystalline systems S Le Roux, V Petkov
Journal of Applied Crystallography 43 (1), 181-185, 2010
320 2010 Structure, topology, rings, and vibrational and electronic properties of Ge M Micoulaut, A Kachmar, M Bauchy, S Le Roux, C Massobrio, M Boero
Physical Review B 88 (5), 054203, 2013
97 2013 Angular rigidity in tetrahedral network glasses with changing composition M Bauchy, M Micoulaut, M Celino, S Le Roux, M Boero, C Massobrio
Physical Review B 84 (5), 054201, 2011
92 2011 Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study A Bouzid, S Le Roux, G Ori, M Boero, C Massobrio
The Journal of chemical physics 143 (3), 2015
41 2015 First-principles molecular dynamics study of glassy GeS M Celino, S Le Roux, G Ori, B Coasne, A Bouzid, M Boero, C Massobrio
Physical Review B 88 (17), 174201, 2013
41 2013 Structural properties of glassy Ge 2 Se 3 from first-principles molecular dynamics S Le Roux, A Bouzid, M Boero, C Massobrio
Physical Review B 86 (22), 224201, 2012
41 2012 Density-driven defect-mediated network collapse of K Wezka, A Bouzid, KJ Pizzey, PS Salmon, A Zeidler, S Klotz, HE Fischer, ...
Physical Review B 90 (5), 054206, 2014
36 2014 The structure of liquid GeSe revisited: A first principles molecular dynamics study S Le Roux, A Bouzid, M Boero, C Massobrio
The Journal of chemical physics 138 (17), 2013
27 2013 Structural properties of liquid Ge 2 Se 3: A first-principles study S Le Roux, A Zeidler, PS Salmon, M Boero, M Micoulaut, C Massobrio
Physical Review B 84 (13), 134203, 2011
26 2011 Investigation of size effects on the structure of liquid GeSe2 calculated via first-principles molecular dynamics M Micoulaut, S Le Roux, C Massobrio
The Journal of chemical physics 136 (22), 2012
22 2012 On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4 E Martin, PL Palla, F Cleri, A Bouzid, G Ori, S Le Roux, M Boero, ...
Journal of Non-Crystalline Solids 498, 190-193, 2018
21 2018 Network connectivity and extended Se chains in the atomic structure of glassy GeSe4 K Sykina, E Furet, B Bureau, S Le Roux, C Massobrio
Chemical Physics Letters 547, 30-34, 2012
20 2012 Influence of the cooling rate on the glass transition temperature and the structural properties of glassy GeS2: an ab initio molecular dynamics study S Le Roux, P Jund
Journal of Physics: Condensed Matter 19 (19), 196102, 2007
20 2007 Synthesis of bis-2H and 4H-chalcogenapyrans and benzochalcogenapyrans via Pd0 catalyzed dimerization of Fischer type carbene complexes: redox properties and electronic … N Faux, F Robin-Le Guen, P Le Poul, B Caro, N Le Poul, Y Le Mest, ...
Tetrahedron 63 (30), 7142-7153, 2007
19 2007 Three-dimensional structure of multicomponent (Na2O) 0.35 [(P2O5) 1− x (B2O3) x] 0.65 glasses by high-energy x-ray diffraction and constrained reverse Monte Carlo simulations S Le Roux, S Martin, R Christensen, Y Ren, V Petkov
Journal of Physics: Condensed Matter 23 (3), 035403, 2011
17 2011 Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects S Le Roux, A Bouzid, KY Kim, S Han, A Zeidler, PS Salmon, C Massobrio
The Journal of chemical physics 145 (8), 2016
11 2016 Sensitivity to dispersion forces in first-principles modeling of disordered chalcogenides C Massobrio, E Martin, Z Chaker, M Boero, A Bouzid, S Le Roux, G Ori
Frontiers in Materials 5, 78, 2018
9 2018 The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4 Z Chaker, G Ori, C Tugene, S Le Roux, M Boero, C Massobrio, E Martin, ...
Journal of Non-Crystalline Solids 499, 167-172, 2018
9 2018 Metal–organic molecule–metal nano-junctions: a close contact between first-principles simulations and experiments DM Djimbi, S Le Roux, C Massobrio, M Boero
Journal of Physics: Condensed Matter 26 (10), 104206, 2014
9 2014 