Théorie et simulations computationnelles appliquées à la science des matériaux

Direction de recherche : Révéler les mécanismes à l’échelle atomique pour décrypter, comprendre et concevoir des matériaux pour l’énergie et les applications fonctionnelles

Le groupe TCS@MatSci applique et développe des approches avancées de simulation atomistique pour établir des corrélations quantitatives entre la structure atomique, les liaisons chimiques et les propriétés macroscopiques de matériaux complexes. Notre démarche combine la dynamique moléculaire ab initio (AIMD), incluant les schémas Car-Parrinello et Born-Oppenheimer, avec des simulations accélérées par des potentiels interatomiques basés sur l’apprentissage automatique (MLIP). Nous mettons particulièrement l’accent sur :

  • l’analyse des signatures des liaisons chimiques
  • le développement de descripteurs structuraux capturant l’ordre/désordre dans des matériaux complexes et hybrides, tels que les vitrocéramiques et les interfaces liquide/solide.

Ces méthodologies permettent une compréhension détaillée des relations structure-propriétés dans une large gamme de matériaux, incluant les verres, les liquides et les matériaux hybrides fonctionnels.

Actualités

3 mars 2026
Francesco Gambarelli, récemment diplômé en Ingénierie de l’Automatisation Numérique à DISMI-UniMORE (Italie), a rejoint l’IPCMS pour y effectuer un stage Erasmus+ Traineeship. Son projet portera sur le « Développement d’outils d’apprentissage automatique pour l’interopérabilité des données en modélisation computationnelle des matériaux pour applications énergétiques ».

1er octobre 2025
Antonio Familiari a rejoint l’IPCMS pour démarrer sa thèse en cotutelle franco-italienne avec UniMORE (Italie). Son projet est centré sur « La modélisation avancée par calculs ab initio et apprentissage automatique des verres et vitrocéramiques polyanioniques pour des applications de stockage d’énergie ».

26 septembre 2025
Icare Morrot-Woisard a brillamment soutenu sa thèse intitulée « Modélisation ab initio de matériaux à base de carbone pour des applications électroniques et magnétiques », réalisée dans le cadre du LabCom MOLIERE et en collaboration avec Dassault Aviation et l’Agence Innovation Défense. Toutes nos félicitations à Icare pour l’obtention de son doctorat, ainsi que pour avoir démontré comment la modélisation informatique peut trouver des applications concrètes dans les domaines de l’électronique et de l’aéronautique.

Membres de l’équipe :

Doctorant, Chimie des Matériaux Inorganiques (DCMI)antonio.familiari@ipcms.unistra.fr
Tél: /Bureau: 2014
Post-doctorant, Chimie des Matériaux Inorganiques (DCMI)achille.lambrecht@ipcms.unistra.fr
Tél: /Bureau: 110 (bât.33)
Post-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
Voir la page personnelle
Post-doctorant, Chimie des Matériaux Inorganiques (DCMI)stevedave.wansi@ipcms.unistra.fr
Tél: /Bureau: 2014

Publications récentes :

[1]
F. Shuaib, G. Ori, P. Thomas, O. Masson, A. Bouzid, Multikernel similarity-based clustering of amorphous systems and machine-learned interatomic potentials by active learning, Journal of the American Ceramic Society 108 (2025) e20128. https://doi.org/10.1111/jace.20128.
[1]
F. Shuaib, A. Bouzid, R. Piotrowski, G. Delaizir, P.-M. Geffroy, D. Hamani, R. Raghvender, S.D.W. Wendji, C. Massobrio, M. Boero, G. Ori, P. Thomas, O. Masson, Atomic scale structure and dynamical properties of (TeO2)1-x-(Na2O)x glasses through first-principles modeling and XRD measurements., Physical Chemistry Chemical Physics 27 (2025) 17884–17899. https://doi.org/10.1039/d5cp01916h.
[1]
S.D. Wansi Wendji, R. Piotrowski, C. Massobrio, M. Boero, C. Tugène, F. Shuaib, D. Hamani, P. -m. Geffroy, P. Thomas, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Enhanced structural description of sodium vanadium phosphate glasses: A combined experimental and molecular dynamics study, Journal of Non-Crystalline Solids 655 (2025) 123420. https://doi.org/10.1016/j.jnoncrysol.2025.123420.
[1]
S. Wendji, R. Piotrowski, A. Familiari, C. Massobrio, M. Boero, C. Tugene, F. Shuaib, D. Hamani, P. Geffroy, P. Thomas, A. Pedone, A. Bouzid, O. Masson, G. Delaizir, G. Ori, Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications, Chemical Communications 61 (2025) 10993–10996. https://doi.org/10.1039/d5cc00443h.

[1]
M. Barbalinardo, G. Ori, L. Lungaro, G. Caio, A. Migliori, D. Gentili, Direct Cationization of Citrate-Coated Gold and Silver Nanoparticles, Journal of Physical Chemistry C 128 (2024) 16220–16226. https://doi.org/10.1021/acs.jpcc.4c04931.
[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]
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]
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 261 (2024) 2300209. https://doi.org/10.1002/pssb.202300209.
[1]
I. Morrot-Woisard, E.K. Nguyen, N. Vukadinovic, M. Boero, Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters, Carbon Trends 17 (2024) 100410. https://doi.org/10.1016/j.cartre.2024.100410.
[1]
S.D. Wansi 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/https://doi.org/10.1016/j.jnoncrysol.2024.122967.

[1]
C.O. Diarra, M. Boero, E. Steveler, T. Heiser, E. Martin, Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics., Physical Chemistry Chemical Physics 25 (2023) 15539–15546. https://doi.org/10.1039/d3cp00533j.
[1]
M. Guerboub, S.D. Wansi Wendji, C. Massobrio, A. Bouzid, M. Boero, G. Ori, E. Martin, Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5., Journal of Chemical Physics 158 (2023) 084504. https://doi.org/10.1063/5.0139590.
[1]
P. Lawes, M. Boero, R. Barhoumi, S. Klyatskaya, M. Ruben, J.-P. Bucher, Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics, Nanomaterials 13 (2023) 2232. https://doi.org/10.3390/nano13152232.
[1]
T.-L. Pham, W.I. Choi, A. Shafique, H.J. Kim, M. Shim, K. Min, W.-J. Son, I. Jang, D.S. Kim, M. Boero, C. Massobrio, G. Ori, H.S. Lee, Y.-H. Shin, Structural-Stability Study of Antiperovskite Na3OCl for Na-Rich Solid Electrolyte, Physical Review Applied 19 (2023) 034004. https://doi.org/10.1103/PhysRevApplied.19.034004.
[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.
[1]
A. Sato, M. Shoji, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Origin of Homochirality in Amino Acids Induced by Lyman-alpha Irradiation in the Early Stage of the Milky Way., Astrobiology 23 (2023) 1019–1026. https://doi.org/10.1089/ast.2022.0140.
[1]
M. Shoji, Y. Kitazawa, A. Sato, N. Watanabe, M. Boero, Y. Shigeta, M. Umemura, Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids., Journal of Physical Chemistry Letters 14 (2023) 3243–3248. https://doi.org/10.1021/acs.jpclett.2c03862.
[1]
N. Watanabe, Y. Hori, M. Shoji, M. Boero, Y. Shigeta, Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory., Chirality (2023) 1–7. https://doi.org/10.1002/chir.23573.
[1]
N. Watanabe, M. Shoji, K. Miyagawa, Y. Hori, M. Boero, M. Umemura, Y. Shigeta, Enantioselective amino acid interactions in solution, Physical Chemistry Chemical Physics 25 (2023) 15023–15029. https://doi.org/10.1039/d3cp00278k.

[1]
M. Boero, K.M. Bui, K. Shiraishi, K. Ishisone, Y. Kangawa, A. Oshiyama, An atomistic insight into reactions and free-energy profiles of NH3 and Ga on GaN surfaces during the epitaxial growth, Applied Surface Science 599 (2022) 153935. https://doi.org/10.1016/j.apsusc.2022.153935.
[1]
M. Boero, F. Imoto, A. Oshiyama, Atomistic insight into the initial stage of graphene formation on SiC(0001) surfaces, Physical Review Materials 6 (2022) 093403. https://doi.org/10.1103/PhysRevMaterials.6.093403.
[1]
C. Burel, O. Ibrahim, E. Marino, H. Bharti, C.B. Murray, B. Donnio, Z. Fakhraai, R. Dreyfus, Tunable Plasmonic Microcapsules with Embedded Noble Metal Nanoparticles for Optical Microsensing, ACS Applied Nano Materials 5 (2022) 2828–2838. https://doi.org/10.1021/acsanm.1c04542.
[1]
D. Gentili, G. Ori, Reversible assembly of nanoparticles: theory, strategies and computational simulations., Nanoscale 14 (2022) 14385–14432. https://doi.org/10.1039/d2nr02640f.
[1]
K. Ishisone, G. Ori, M. Boero, Structural, dynamical, and electronic properties of the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide., Physical Chemistry Chemical Physics : PCCP 24 (2022) 9597–9607. https://doi.org/10.1039/d2cp00741j.
[1]
A. Lambrecht, C. Massobrio, M. Boero, G. Ori, E. Martin, Atomic structure of amorphous SiN: Combining Car-Parrinello and Born-Oppenheimer first-principles molecular dynamics, Computational Materials Science 211 (2022) 111555. https://doi.org/10.1016/j.commatsci.2022.111555.
[1]
E. Martin, G. Ori, T.-Q. Duong, M. Boero, C. Massobrio, Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics, Journal of Non-Crystalline Solids 581 (2022) 121434. https://doi.org/10.1016/j.jnoncrysol.2022.121434.
[1]
E. Martin, I.B. Amiehe Essomba, K. Ishisone, M. Boero, G. Ori, C. Massobrio, Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases, Molecules 27 (2022). https://doi.org/10.3390/molecules27249034.
[1]
C. Massobrio, The Structure of Amorphous Materials using Molecular Dynamics, IOP Publishing, 2022. https://dx.doi.org/10.1088/978-0-7503-2436-6.
[1]
F. Omeis, Z. Boubegtiten-Fezoua, A.F.S. Seica, R. Bernard, M.H. Iqbal, N. Javahiraly, R.M.A. Vergauwe, H. Majjad, F. Boulmedais, D. Moss, P. Hellwig, Plasmonic Resonant Nanoantennas Induce Changes in the Shape and the Intensity of Infrared Spectra of Phospholipids, Molecules 27 (2022) 62. https://doi.org/10.3390/molecules27010062.
[1]
F. Payet, C. Bouillet, F. Leroux, C. Leuvrey, P. Rabu, F. Schosseler, C. Taviot-Guého, G. Rogez, Fast and efficient shear-force assisted production of covalently functionalized oxide nanosheets, Journal of Colloid and Interface Science 607 (2022) 621–632. https://doi.org/10.1016/j.jcis.2021.08.213.
[1]
J.-D. Peltier, B. Heinrich, B. Donnio, O.A. Ibraikulov, T. Heiser, N. Leclerc, J. Rault-Berthelot, C. Poriel, Dispiroacridine-indacenobisthiophene positional isomers: impact of the bridge on the physicochemical properties, Materials Chemistry Frontiers 6 (2022) 225–236. https://doi.org/10.1039/d1qm01393a.
[1]
F. Roulland, G. Roseau, A.P. Corredor, L. Wendling, G. Krieger, C. Lefèvre, M. Trassin, G. Pourroy, N. Viart, Promoting the magnetic exchanges in PLD deposited strained films of FeV2O4 thin films, Materials Chemistry and Physics 276 (2022) 125360. https://doi.org/10.1016/j.matchemphys.2021.125360.
[1]
M. Shoji, N. Watanabe, Y. Hori, K. Furuya, M. Umemura, M. Boero, Y. Shigeta, Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses, Astrobiology 22 (2022) 1129–1142. https://doi.org/10.1089/ast.2022.0011.
[1]
M. Shoji, T. Murakawa, S. Nakanishi, M. Boero, Y. Shigeta, H. Hayashi, T. Okajima, Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase, Chemical Science 13 (2022) 10923–10938. https://doi.org/10.1039/d2sc01356h.
[1]
Q. Wang, S. Santos, C.A. Urbina-Blanco, W. Zhou, Y. Yang, M. Marinova, S. Heyte, T.-R. Joelle, O. Ersen, W. Baaziz, O. Safonova V., M. Saeys, V.V. Ordomsky, Ru(III) single site solid micellar catalyst for selective aqueous phase hydrogenation of carbonyl groups in biomass-derived compounds, Applied Catalysis B-Environmental 300 (2022) 120730. https://doi.org/10.1016/j.apcatb.2021.120730.

[1]
A. Bouzid, T.-L. Pham, Z. Chaker, M. Boero, C. Massobrio, Y.-H. Shin, G. Ori, Quantitative assessment of the structure of Ge20Te73I7 chalcohalide glass by first-principles molecular dynamics, Physical Review B 103 (2021) 094204. https://doi.org/10.1103/PhysRevB.103.094204.
[1]
T.-Q. Duong, A. Bouzid, C. Massobrio, G. Ori, M. Boero, E. Martin, First-principles thermal transport in amorphous Ge2Sb2Te5 at the nanoscale, RSC Advances 11 (2021) 10747–10752. https://doi.org/10.1039/d0ra10408f.
[1]
S. Le Roux, G. Ori, S. Bellemin-Laponnaz, M. Boero, Tridentate complexes of group 4 bearing bis-aryloxide N-heterocyclic carbene ligand: Structure, spin density and charge states, Chemical Physics Letters 781 (2021) 138888. https://doi.org/10.1016/j.cplett.2021.138888.
[1]
K. Mishima, M. Shoji, Y. Umena, M. Boero, Y. Shigeta, Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores, Biophysics and Physicobiology 18 (2021) 196–214. https://doi.org/10.2142/biophysico.bppb-v18.021.
[1]
F. Pietrucci, M. Boero, W. Andreoni, How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations, Chemical Science 12 (2021) 2979–2985. https://doi.org/10.1039/d0sc06204a.