Sébastien Le Roux
Sébastien Le Roux
Ingénieur de recherche CNRS, Institut de Physique et Chimie des Matériaux de Strasbourg
Verified email at ipcms.unistra.fr
Title
Cited by
Cited by
Year
Recent developments in the ABINIT software package
X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ...
Computer Physics Communications 205, 106-131, 2016
4452016
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
2402010
ISAACS–interactive structure analysis of amorphous and crystalline systems
S Le Roux, V Petkov
Journal of Applied Crystallography 43 (1), 181-185, 2010
2082010
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
742011
Structure, topology, rings, and vibrational and electronic properties of GeSe glasses across the rigidity transition: A numerical study
M Micoulaut, A Kachmar, M Bauchy, S Le Roux, C Massobrio, M Boero
Physical Review B 88 (5), 054203, 2013
722013
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
352012
Density-driven defect-mediated network collapse of glass
K Wezka, A Bouzid, KJ Pizzey, PS Salmon, A Zeidler, S Klotz, HE Fischer, ...
Physical Review B 90 (5), 054206, 2014
322014
First-principles molecular dynamics study of glassy GeS 2: Atomic structure and bonding properties
M Celino, S Le Roux, G Ori, B Coasne, A Bouzid, M Boero, C Massobrio
Physical Review B 88 (17), 174201, 2013
322013
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), 034504, 2015
272015
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
262011
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), 174505, 2013
252013
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), 224504, 2012
212012
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
152007
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
142012
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
142011
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
132007
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
92018
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
92014
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), 084502, 2016
72016
Exohedral M–C60 and M2–C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis
B Özdamar, M Boero, C Massobrio, D Felder-Flesch, S Le Roux
The Journal of chemical physics 143 (11), 114308, 2015
72015
The system can't perform the operation now. Try again later.
Articles 1–20