Multi-scale Modeling of Materials

- m3 -

The M3 team develops original and predictive atomic-scale models to understand the properties of matter. The goal is to support experiments, guide and control technological processes, enhance material performance, and contribute to innovation.


Marie Brut

We develop innovative and predictive models to understand the properties of matter, fill gaps in experiments, guide and control atomic-scale technological processes, and enhance performance and innovation.

From atom to process

Our team develops and applies predictive atomistic models for technological processes and biology. We rely on a multi-scale approach, implementing a broad spectrum of expertise, including quantum calculations, kinetic Monte Carlo, and the development of original tools.


Simulation of processes and formation of interface layers

The main objective of these activities is to understand the formation of interface layers in growth processes. We explore the relationships between material composition and structure, and the technological parameters of the processes used.


Atomic modeling for long-term reliability of electronic devices

We study atomic-scale defects to ensure long-term performance of devices. Utilizing simulations and numerical models, we characterize the impacts of defects on semiconductor materials, paving the way for strategic advancements in electronic design.


Latest publications


Journal articles

Julien Parize, Thomas Jarrin, Antoine Fées, Damien Lambert, Antoine Jay, et al.. Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge. IEEE Transactions on Nuclear Science, In press, ⟨10.1109/tns.2024.3380674⟩. ⟨hal-04542795⟩

Anne Hémeryck. Vers de nouvelles technologies spatiales résistantes : les avancées de simulation pour l'électronique durcie face aux radiations. Le petit illustré, regards croisés de, 2024, 51, pp.48. ⟨hal-04558181⟩


Journal articles

César Jara Donoso, Antoine Jay, Julien Lam, Jonas Müller, Guilhem Larrieu, et al.. A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩. ⟨hal-04104341⟩

Tingqiang Yang, Anne Hémeryck, Suman Pokhrel, Wen Chen, Lutz Mädler, et al.. HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT. Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩. ⟨hal-04106992⟩

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde, Matic Poberžnik, et al.. Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle. Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩. ⟨hal-04467976⟩

Damien Lambert, Julien Parize, Nicolas Richard, Mélanie Raine, Olivier Duhamel, et al.. Neutron displacement damage cross-section in GaN: numerical evaluations and differences with Si. IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩. ⟨hal-04074966⟩

P.L. Julliard, A. Johnsson, N. Zographos, R. Demoulin, Richard Monflier, et al.. Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework. Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩. ⟨hal-03867418⟩

Matic Poberžnik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, et al.. Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm. Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩. ⟨hal-04238051⟩

Emilie Guémas, Romain Coppée, Sandie Ménard, Milena Du Manoir, Sandrine Nsango, et al.. Evolution and spread of Plasmodium falciparum mutations associated with resistance to sulfadoxine–pyrimethamine in central Africa: a cross-sectional study. The Lancet Microbe, 2023, 4 (12), pp.e983-e993. ⟨10.1016/S2666-5247(23)00211-2⟩. ⟨hal-04264172⟩

Nicolas Richard, Damien Lambert, Neil Rostand, J. Lomonaco, Julien Parize, et al.. Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit. Chocs, 2023, 53, pp.15. ⟨hal-04486870⟩

Dima Sadek, Antoine Jay, Jihan El Hila, Quentin Gravelier, Alexandre Arnoult, et al.. Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study. Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩. ⟨hal-04017077⟩

Chloé Simha, Gabriela Herrero-Saboya, Luigi Giacomazzi, Layla Martin-Samos, Anne Hémeryck, et al.. Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles. Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩. ⟨hal-04186190⟩


Journal articles

Lionel Foulon, Anne Hémeryck, Georges Landa, Marie Brut. Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩. ⟨hal-03674113⟩

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures. Software Impacts, 2022, 12, pp.100264. ⟨10.1016/j.simpa.2022.100264⟩. ⟨hal-03600844⟩

Gabriela Herrero-Saboya, Layla Martin-Samos, Nicolas Richard, Anne Hémeryck. Common defects in diamond lattices as instances of the general T ⊗ (e+t2) Jahn-Teller effect. Physical Review Materials, 2022, 6 (3), pp.034601. ⟨10.1103/physrevmaterials.6.034601⟩. ⟨hal-03606604⟩

Guido Roma, Antoine Jay, Nathalie Vast, Olivier Hardouin Duparc, Gaelle Gutierrez. Reply to "Comment on 'Understanding first order Raman spectra of boron carbides across the homogeneity range'". Physical Review Materials, 2022, 6 (1), pp.016602. ⟨10.1103/PhysRevMaterials.6.016602⟩. ⟨cea-03573786⟩

Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin- Samos, et al.. Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces. Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩. ⟨hal-03640786⟩

Amrita Chakraborti, Antoine Jay, Olivier Hardouin Duparc, Jelena Sjakste, Keevin Béneut, et al.. Boron carbide under torsional deformation: evidence of the formation of chain vacancies in the plastic regime. Acta Materialia, 2022, 226, pp.117553. ⟨10.1016/j.actamat.2021.117553⟩. ⟨hal-03849417⟩

Tingqiang Yang, Shuang Yang, Wei Jin, Yule Zhang, Nicolae Barsan, et al.. Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry. ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩. ⟨hal-04106987⟩


Journal articles

Thomas Jarrin, Nicolas Richard, Johannes Teunissen, Fabiana da Pieve, Anne Hémeryck. Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations. Physical Review B, 2021, 104 (19), pp.195203. ⟨10.1103/PhysRevB.104.195203⟩. ⟨hal-03455747⟩

Thomas Jarrin, Antoine Jay, Nicolas Richard, Anne Hémeryck. Coping with the stochasticity of collision cascades in Molecular Dynamics simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2021, 500-501, pp.1-9. ⟨10.1016/j.nimb.2021.02.015⟩. ⟨hal-03287083⟩

Guido Roma, Kevin Gillet, Antoine Jay, Nathalie Vast, Gaelle Gutierrez. Understanding first order Raman spectra of boron carbides across the whole stoichiometry range. Physical Review Materials, 2021, 5, pp.063601. ⟨10.1103/PhysRevMaterials.5.063601⟩. ⟨cea-03719992⟩

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. IRA: A shape matching approach for recognition and comparison of generic atomic patterns. Journal of Chemical Information and Modeling, 2021, 61, pp.5446-5457. ⟨10.1021/acs.jcim.1c00567⟩. ⟨hal-03406717⟩

Jordi Soler, Pedro Paiva, Maria Joao Joao Ramos, Pedro Alexandrino Fernandes, Marie Brut. Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations. Physical Chemistry Chemical Physics, 2021, 23 (15), pp.9524-9531. ⟨10.1039/D1CP00378J⟩. ⟨hal-03195928⟩

Conference papers

Ruggero Lot, Layla Martin-Samos, Stefano de Gironcoli, Anne Hémeryck. Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy. 16th IEEE Nanotechnology Materials and Devices Conference (IEEE NMDC 2021), Dec 2021, Vancouver, Canada. ⟨10.1109/NMDC50713.2021.9677541⟩. ⟨hal-03375965⟩

Miha Gunde, Nicolas Salles, Nicolas Richard, Anne Hémeryck, Layla Martin-Samos. An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations. APS March Meeting 2021, Mar 2021, Dallas (Virtual), United States. ⟨hal-03435780⟩

Antoine Jay, Anne Hémeryck, Fuccio Cristiano, Denis Rideau, Pierre-Louis Julliard, et al.. Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩. ⟨hal-03366621⟩

Pierre-Louis Julliard, Antoine Jay, Miha Gunde, Nicolas Salles, Frederic Monsieur, et al.. Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩. ⟨hal-03366600⟩

Foulon Lionel, Anne Hémeryck, Georges Landa, Marie Brut. Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems. APS March Meeting 2021, Mar 2021, Dallas (virtual), United States. ⟨hal-03435781⟩


Journal articles

Anna Staerz, Arne Kobald, Tamara Russ, Udo Weimar, Anne Hémeryck, et al.. Thermal water splitting on the WO3 surface-experimental proof. ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩. ⟨hal-02948638⟩

Thomas Jarrin, Antoine Jay, Anne Hémeryck, Nicolas Richard. Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2020, 485, pp.1-9. ⟨10.1016/j.nimb.2020.09.025⟩. ⟨hal-03005515⟩

G Herrero-Saboya, L. Martin-Samos, Antoine Jay, Anne Hémeryck, N. Richard. A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion. Journal of Applied Physics, 2020, 127 (8), pp.085703. ⟨10.1063/1.5140724⟩. ⟨hal-02492335⟩

Thomas Jarrin, Antoine Jay, Mélanie Raine, Normand Mousseau, Anne Hémeryck, et al.. Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩

Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, et al.. Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩. ⟨hal-02918136⟩

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Collective dipole effects in ionic transport under electric fields. Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩. ⟨hal-02888925⟩

Conference papers

P.L. Julliard, P. Dumas, F. Monsieur, F. Hilario, D. Rideau, et al.. Implant heating contribution to amorphous layer formation: a KMC approach. 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.43-46, ⟨10.23919/SISPAD49475.2020.9241608⟩. ⟨hal-03095123⟩


Journal articles

Ruth Elena Tichauer, Gilles Favre, Stéphanie Cabantous, Marie Brut. Hybrid QM/MM vs Pure MM Molecular Dynamics for Evaluating Water Distribution within p21 N-ras and the Resulting GTP Electronic Density. Journal of Physical Chemistry B, 2019, 123 (18), pp.3935-3944. ⟨10.1021/acs.jpcb.9b02660⟩. ⟨hal-02634170⟩

Daya Dhungana, Anne Hémeryck, Nicolo Sartori, Pier-Francesco Fazzini, Fuccio Cristiano, et al.. Insight of surface treatments for CMOS compatibility of InAs nanowires. Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩. ⟨hal-02017661⟩

Book sections

Alexandru Oprea, David Degler, Nicolae Barsan, Anne Hémeryck, Julia Rebholz. Basics of semiconducting metal oxide–based gas sensors. Gas Sensors Based on Conducting Metal Oxides, Elsevier, pp.61-165, 2019, 9780128112243. ⟨hal-02017755⟩

Conference papers

Gabriela Herrero-Saboya, Layla Martin-Samos, Anne Hémeryck, Denis Rideau, Nicolas Richard. Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870382⟩. ⟨hal-02338691⟩

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870555⟩. ⟨hal-02338759⟩

European Projects

  • Horizon-MSCA-MAMBA (2023-2027)
  • H2020-ICT-MUNDFAB (2019-2023)

ANR Projects

  • PRCE "GeSPAD" (2020-2024)


  • IQOcc PhD grant (2023-2026)
  • pARTn: an implementation of the Activation Relaxation Technique plugin to explore the surface of potential energies
    Publication : pARTn: a plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimization algorithm - Matic Poberznik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, Nicolas Richard, Normand Mousseau, Layla Martin-Samos - Computer Physics Communication 295 (2024), 108961, doi:
    Gitlab :



Cesar Andres Jara Donoso, Thèse: Procédé de siliciuration : modélisation du dépôt et de la diffusion du nickel à partir des interfaces siliciure/silicium par des calculs ab initio et une approche d'apprentissage automatique

Pierre-Louis Julliard, Thèse: Simulations multi échelles des défauts dans les dispositifs semi-conducteurs


Ruggero Lot, Thèse: Évaluation des méthodologies de réseaux neuronaux pour la compréhension des phénomènes d'interface dans les matériaux intégrés dans les domaines de la microélectronique : application au cas de l'épitaxie en phase solide dans le silicium


Lionel Foulon, Thèse: Exploration du paysage énergétique pour les diffusions atomiques dans les systèmes complexes

Miha Gunde, Thèse: Développement de l'IRA : un algorithme de shape matching, sa mise en oeuvre et son utilité dans un kMC général hors réseau

Thomas Jarrin, Thèse: Modélisation des effets de déplacements atomiques induits par irradiation dans les matériaux pour la microélectronique


Gabriela Herrero Saboya, Thèse: Les défauts dans le silicium : revisiter les modèles théoriques pour guider les calculs ab initio


Ruth Helena Tichauer, Thèse: Criblage in silico des mutations oncogéniques des protéines NRAS : nouvelles données structurales et physico-chimiques sur l'activité catalytique


Mathilde Guiltat, Thèse: Développement d’une plateforme de simulation atomistique pour les procédés en phase vapeur par une approche multi-niveaux : Application au dépôt de CuO sur Al(111)

Jobs / Interships



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