Théorie et simulations computationnelles appliquées à la science des matériaux

Atomic-scale modeling in the area of material science is intended to provide a fundamental understanding of ….

ACTIVITES

The team works within the framework …

Membres de l’équipe :

Doctorant, Chimie des Matériaux Inorganiques (DCMI)achille.lambrecht@ipcms.unistra.fr
Tél: /Bureau: 110 (bât.33)
Doctorant, Chimie des Matériaux Inorganiques (DCMI)icare.morrotwoisard@ipcms.unistra.fr
Tél: /Bureau: 2011
Chargé de Recherche, Chimie des Matériaux Inorganiques (DCMI)Guido.Ori@ipcms.unistra.fr
Tél: /Bureau: 2004
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Post-doctorant, Chimie des Matériaux Inorganiques (DCMI)stevedave.wansi@ipcms.unistra.fr
Tél: /Bureau: 2014

Publications récentes :

[1]
S.D.W. Wendji, C. Massobrio, M. Boero, C. Tugène, E. Levchenko, F. Shuaib, R. Piotrowski, D. Hamani, G. Delaizir, P.-M. Geffroy, P. Thomas, O. Masson, A. Bouzid, G. Ori, Quantitative assessment of the structure and bonding properties of 50VxOy-50P2O5 glass by classical and Born-Oppenheimer molecular dynamics, Journal of Non-Crystalline Solids 634 (2024) 122967. https://doi.org/10.1016/j.jnoncrysol.2024.122967.
[1]
A. Lambrecht, G. Ori, C. Massobrio, M. Boero, E. Martin, ADynMat Consortium, Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics, Journal of Chemical Physics 160 (2024) 094505. https://doi.org/10.1063/5.0193566.
[1]
I. Bel-Hadj, M. Guerboub, A. Lambrecht, G. Ori, C. Massobrio, E. Martin, Thermal conductivity of crystalline Ge2Sb2Te5: lattice contribution and size effects in the cubic phase quantified by approach-to-equilibrium molecular dynamics, Journal of Physics D-Applied Physics 57 (2024) 235303. https://doi.org/10.1088/1361-6463/ad316b.
[1]
C. Massobrio, I.A. Essomba, M. Boero, C. Diarra, M. Guerboub, K. Ishisone, A. Lambrecht, E. Martin, I. Morrot-Woisard, G. Ori, C. Tugene, S.D. Wansi Wendji, On the Actual Difference between the Nosé and the Nosé-Hoover Thermostats: A Critical Review of Canonical Temperature Control by Molecular Dynamics, Physica Status Solidi B-Basic Solid State Physics Early access (2023) 2300209. https://doi.org/10.1002/pssb.202300209.
[1]
T.-L. Pham, M. Guerboub, A. Bouzid, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Unveiling the structure and ion dynamics of amorphous Na3-xOHxCl antiperovskite electrolytes by first-principles molecular dynamics, Journal of Materials Chemistry A 11 (2023) 22922–22940. https://doi.org/10.1039/d3ta01373a.