Anne Hemeryck

Directrice de recherche - LAAS-CNRS - Toulouse
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Publications

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Gamma-Ray Induced Displacement Damage in Silicon Microvolumes: Single Defect Generation Rate and Random Telegraph Signal

Vincent Goiffon , Clémentine Durnez , Antoine Jay , Ali Jouni , Vera Kharchenkova et al.

IEEE Transactions on Nuclear Science, In press, ⟨10.1109/TNS.2025.3648295⟩

Article dans une revue hal-05524421v1
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An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α

Abdulgaffar Abdurrazaq , Ruggero Lot , Antoine Jay , Gabriela Herrero-Saboya , Nicolas Richard et al.

Journal of Physical Chemistry C, 2026, ⟨10.1021/acs.jpcc.5c05816⟩

Article dans une revue hal-05451056v1
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H 2 S Sensing with SnO 2 ‐Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations

Tingqiang Yang , Matthias Boepple , Anne Hémeryck , Antoine Jay , Sara Karwounopoulos et al.

Angewandte Chemie International Edition, 2025, 7 (4), pp.1213-1221. ⟨10.1002/anie.202504696⟩

Article dans une revue hal-05054151v1
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Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge

Julien Parize , Thomas Jarrin , Antoine Fées , Damien Lambert , Antoine Jay et al.

IEEE Transactions on Nuclear Science, In press, ⟨10.1109/tns.2024.3380674⟩

Article dans une revue hal-04542795v1
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Exploring potential energy surfaces to reach saddle points above convex regions

M. Gunde , A. Jay , M. Poberžnik , N. Salles , N. Richard et al.

The Journal of Chemical Physics, 2024, 160 (23), pp.232501. ⟨10.1063/5.0210097⟩

Article dans une revue hal-04671363v1
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SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem

M. Gunde , N. Salles , L. Grisanti , L. Martin-Samos , Anne Hémeryck

The Journal of Chemical Physics, 2024, 161 (6), ⟨10.1063/5.0215689⟩

Article dans une revue hal-04677499v1
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Vers de nouvelles technologies spatiales résistantes : les avancées de simulation pour l'électronique durcie face aux radiations

Anne Hémeryck

Le petit illustré, regards croisés de chercheur.es, 2024, 51, pp.48

Article dans une revue hal-04558181v1
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Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework

P.L. Julliard , A. Johnsson , N. Zographos , R. Demoulin , Richard Monflier et al.

Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩

Article dans une revue hal-03867418v1
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HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT

Tingqiang Yang , Anne Hémeryck , Suman Pokhrel , Wen Chen , Lutz Mädler et al.

Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩

Article dans une revue hal-04106992v1
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Neutron Displacement Damage Cross Section in GaN: Numerical Evaluations and Differences With Si

Damien Lambert , Julien Parize , Nicolas Richard , Mélanie Raine , Olivier Duhamel et al.

IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩

Article dans une revue hal-04074966v1
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Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm

Matic Poberžnik , Miha Gunde , Nicolas Salles , Antoine Jay , Anne Hémeryck et al.

Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩

Article dans une revue hal-04238051v1
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Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles

Chloé Simha , Gabriela Herrero-Saboya , Luigi Giacomazzi , Layla Martin-Samos , Anne Hémeryck et al.

Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩

Article dans une revue hal-04186190v1
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A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process

César Jara Donoso , Antoine Jay , Julien Lam , Jonas Müller , Guilhem Larrieu et al.

Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩

Article dans une revue hal-04104341v1
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Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study

Dima Sadek , Antoine Jay , Jihan El Hila , Quentin Gravelier , Alexandre Arnoult et al.

Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩

Article dans une revue hal-04017077v1
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Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle

Antoine Jay , Normand Mousseau , Nicolas Salles , Miha Gunde , Matic Poberžnik et al.

Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩

Article dans une revue hal-04467976v1
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Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit

Nicolas Richard , Damien Lambert , Neil Rostand , J. Lomonaco , Julien Parize et al.

Chocs, 2023, 53, pp.15

Article dans une revue hal-04486870v1
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Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces

Antoine Jay , Miha Gunde , Nicolas Salles , Matic Poberžnik , Layla Martin- Samos et al.

Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩

Article dans une revue hal-03640786v1
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Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures

Miha Gunde , Nicolas Salles , Anne Hémeryck , Layla Martin-Samos

Software Impacts, 2022, 12, pp.100264. ⟨10.1016/j.simpa.2022.100264⟩

Article dans une revue hal-03600844v1
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Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry

Tingqiang Yang , Shuang Yang , Wei Jin , Yule Zhang , Nicolae Barsan et al.

ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩

Article dans une revue hal-04106987v1
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Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes

Lionel Foulon , Anne Hémeryck , Georges Landa , Marie Brut

Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩

Article dans une revue hal-03674113v1
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Common defects in diamond lattices as instances of the general T <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>⊗</mml:mo></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mo>(</mml:mo><mml:mi>e</mml:mi><mml:mo>+</mml:mo><mml:msub><mml:mi>t</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>)</mml:mo></mml:mrow></mml:math> Jahn-Teller effect

Gabriela Herrero-Saboya , Layla Martin-Samos , Nicolas Richard , Anne Hémeryck

Physical Review Materials, 2022, 6 (3), pp.034601. ⟨10.1103/physrevmaterials.6.034601⟩

Article dans une revue hal-03606604v1
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Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

Thomas Jarrin , Nicolas Richard , Johannes Teunissen , Fabiana da Pieve , Anne Hémeryck

Physical Review B, 2021, 104 (19), pp.195203. ⟨10.1103/PhysRevB.104.195203⟩

Article dans une revue hal-03455747v1
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IRA: A shape matching approach for recognition and comparison of generic atomic patterns

Miha Gunde , Nicolas Salles , Anne Hémeryck , Layla Martin-Samos

Journal of Chemical Information and Modeling, 2021, 61, pp.5446-5457. ⟨10.1021/acs.jcim.1c00567⟩

Article dans une revue hal-03406717v1
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Coping with the stochasticity of collision cascades in Molecular Dynamics simulations

Thomas Jarrin , Antoine Jay , Nicolas Richard , Anne Hémeryck

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⟩

Article dans une revue hal-03287083v1
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Thermal water splitting on the WO3 surface-experimental proof

Anna Staerz , Arne Kobald , Tamara Russ , Udo Weimar , Anne Hémeryck et al.

ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩

Article dans une revue hal-02948638v1
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Collective dipole effects in ionic transport under electric fields

N. Salles , L. Martin-Samos , S. de Gironcoli , L. Giacomazzi , M. Valant et al.

Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩

Article dans une revue hal-02888925v1
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A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion

G Herrero-Saboya , L. Martin-Samos , Antoine Jay , Anne Hémeryck , N. Richard

Journal of Applied Physics, 2020, 127 (8), pp.085703. ⟨10.1063/1.5140724⟩

Article dans une revue hal-02492335v1
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Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure

Thomas Jarrin , Antoine Jay , Mélanie Raine , Normand Mousseau , Anne Hémeryck et al.

IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩

Article dans une revue hal-02469532v1
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Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge

Thomas Jarrin , Antoine Jay , Anne Hémeryck , Nicolas Richard

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⟩

Article dans une revue hal-03005515v1
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Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches

Antoine Jay , Christophe Huet , Nicolas Salles , Miha Gunde , Layla Martin-Samos et al.

Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩

Article dans une revue hal-02918136v1

Insight of surface treatments for CMOS compatibility of InAs nanowires

Daya Dhungana , Anne Hémeryck , Nicolo Sartori , Pier-Francesco Fazzini , Fuccio Cristiano et al.

Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩

Article dans une revue hal-02017661v1
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Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

Antoine Jay , Anne Hémeryck , Nicolas Richard , Layla Martin-Samos , Melanie Raine et al.

IEEE Transactions on Nuclear Science, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩

Article dans une revue hal-01685608v1

Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics

Ruth Elena Tichauer , Gilles Favre , Stéphanie Cabantous , Georges Landa , Anne Hémeryck et al.

Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩

Article dans une revue hal-01880032v1

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

Matic Poberžnik , Dominique Costa , Anne Hémeryck , Anton Kokalj

Journal of Physical Chemistry C, 2018, 122 (17), pp.9417 - 9431. ⟨10.1021/acs.jpcc.7b12552⟩

Article dans une revue hal-01810862v1
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Growth, stability and decomposition of Mg 2 Si ultra-thin films on Si (100)

Brice B Sarpi , R Zirmi , Magali Putero , M Bouslama , Anne Hémeryck et al.

Applied Surface Science, 2018, 423 (Part B), pp.522-527. ⟨10.1016/j.apsusc.2017.09.027⟩

Article dans une revue hal-01583845v1
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DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

Anne Hémeryck , Alessandro Motta , Corinne Lacaze-Dufaure , Dominique Costa , Philippe Marcus

Applied Surface Science, 2017, 426, pp.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩

Article dans une revue hal-01574752v1
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MgO monolayer epitaxy on Ni (100)

Brice Sarpi , Magali Putero , Anne Hémeryck , Sébastien Vizzini

Applied Physics Letters, 2017, 111 (21), pp.211604. ⟨10.1063/1.5000119⟩

Article dans une revue hal-01685588v1
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Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

Mathilde Guiltat , Nicolas Salles , Marie Brut , Georges Landa , Nicolas Richard et al.

Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩

Article dans une revue hal-01574744v1
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Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure

Antoine Jay , Melanie Raine , Nicolas Richard , Normand Mousseau , Vincent Goiffon et al.

IEEE Transactions on Nuclear Science, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩

Article dans une revue hal-01407740v1
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Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations

Mathilde Guiltat , Marie Brut , Sébastien Vizzini , Anne Hémeryck

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 657, pp.79-89. ⟨10.1016/j.susc.2016.11.010⟩

Article dans une revue hal-01407658v1
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Ambient Humidity Influence on CO Detection with SnO 2 Gas Sensing Materials. A Combined DRIFTS/DFT Investigation

Susanne Wicker , Mathilde Guiltat , Udo Weimar , Anne Hémeryck , Nicolae Barsan

Journal of Physical Chemistry C, 2017, 121 (45), pp.25064-25073. ⟨10.1021/acs.jpcc.7b06253⟩

Article dans une revue hal-01685597v1
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Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

Nicolas Salles , Nicolas Richard , Normand Mousseau , Anne Hémeryck

The Journal of Chemical Physics, 2017, 147 (5), pp.054701. ⟨10.1063/1.4996206⟩

Article dans une revue hal-01574755v1
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Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch

Bouchta Hajjine , Christophe Escriba , Samuel Charlot , Anne Hémeryck , Julien Roux et al.

Wireless Engineering and Technology, 2016, 07 (02), pp.83 - 95. ⟨10.4236/wet.2016.72009⟩

Article dans une revue hal-01694014v1
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A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: first principles calculations, scanning tunneling microscopy and Auger spectroscopy

Amani Migaou , Brice Sarpi , Mathilde Guiltat , Kevin Payen , Rachid Daineche et al.

The Journal of Chemical Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩

Article dans une revue hal-01407766v1

Ultra-thin MgO(111)-polar sheets grown onto Ag(111)

Sarpi Brice , Rachid Daineche , Christophe Girardeaux , Anne Hémeryck , Sébastien Vizzini

Applied Surface Science, 2016, 361, pp.259-264. ⟨10.1016/j.apsusc.2015.11.176⟩

Article dans une revue istex hal-01407771v1
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Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer

S Sarpi , Rachid Daineche , Christophe Girardeaux , M Bertoglio , F Derivaux et al.

Applied Physics Letters, 2015, 106 (2), pp.021604. ⟨10.1063/1.4905592⟩

Article dans une revue hal-01496559v1

Oxidation of Mg atomic monolayer onto silicon: A road toward MgOx/Mg2Si (11–1)/Si (100) heterostructure

Sarpi Brice , Nabil Rochdi , Rachid Daineche , Maxime Bertoglio , Christophe Girardeaux et al.

Surface Science Letters, 2015, 642, pp.L1-L5. ⟨10.1016/j.susc.2015.08.003⟩

Article dans une revue istex hal-01496546v1

Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces

Théo Calais , Playe Benoit , Jean-Marie Ducéré , Jean-Francois Veyan , Rupich Sara et al.

Journal of Physical Chemistry C, 2015, 119 (41), pp 23527-23543. ⟨10.1021/acs.jpcc.5b06820⟩

Article dans une revue hal-01496522v1
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Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study

Richard Seymour , Anne Hémeryck , Ken-Ichi K Nomura , Weiqiang Wang , Rajiv K Kalia et al.

Applied Physics Letters, 2014, 104 (14), pp.141904 - 84907. ⟨10.1063/1.4867168⟩

Article dans une revue hal-01496618v1

Elementary surface chemistry during CuO/Al nanothermites synthesis: copper and oxygen deposition on aluminium (111) surfaces

Cloé Lanthony , Mathilde Guiltat , Jean-Marie Ducéré , Agnès Verdier , Anne Hémeryck et al.

ACS Applied Materials & Interfaces, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩

Article dans une revue hal-01496569v1
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Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process

Anne Hémeryck , Jean-Marie Ducéré , Cloé Lanthony , Alain Estève , Carole Rossi et al.

Journal of Applied Physics, 2013, 113 (20), pp.204301. ⟨10.1063/1.4807164⟩

Article dans une revue hal-01496631v1

Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations

Anne Hémeryck , Motta Alessandro , Jolanta Swiatowska , Catarina Pereira-Nabais , Philippe Marcus et al.

Physical Chemistry Chemical Physics, 2013, 15 (26), pp.10824-10834 ⟨10.1039/c3cp44498h⟩

Article dans une revue hal-01496672v1

Defect generation during silicon oxidation: A Kinetic Monte Carlo study

Anissa Ali-Messaoud , Ahmed Chikouche , Alain Estève , Anne Hémeryck , Chloé Lanthony et al.

Thin Solid Films, 2012, 520 (14), pp.4734 - 4740. ⟨10.1016/j.tsf.2011.10.207⟩

Article dans une revue istex hal-01690124v1

A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases

Jean-Marie Ducere , Anne Hémeryck , Alain Estève , Mehdi Djafari-Rouhani , Georges Landa et al.

Journal of Computational Chemistry, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩

Article dans une revue istex hal-01481805v1

On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation

Chloé Lanthony , Jean Marie Ducéré , Mehdi Djafari-Rouhani , Anne Hémeryck , Alain Estève et al.

The Journal of Chemical Physics, 2012, 137 (9), pp.094707. ⟨10.1063/1.4746943⟩

Article dans une revue hal-01690029v1
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Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

Cédric Mastail , Imad Bourennane , Alain Estève , Georges Landa , Mehdi Djafari-Rouhani et al.

IOP Conference Series: Materials Science and Engineering, 2012, 41, pp.012007. ⟨10.1088/1757-899X/41/1/012007⟩

Article dans une revue hal-01690020v1
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Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

Weiwei Mou , Satoshi Ohmura , Anne Hémeryck , Fuyuki Shimojo , Rajiv K Kalia et al.

AIP Advances, 2011, 1 (4), ⟨10.1063/1.3664751⟩

Article dans une revue hal-01690106v1
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A mesoscopic model of the intermixing during nanoenergetic materials processing

Anne Hémeryck , M. Petrantoni , Alain Estève , C. Rossi , Mehdi Djafari-Rouhani et al.

Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.125. ⟨10.1016/j.jpcs.2009.07.019⟩

Article dans une revue hal-00609752v1

Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(111) surface reactions

M. Petrantoni , Anne Hémeryck , J. -M. Ducere , A. Esteve , C. Rossi et al.

Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.130-133. ⟨10.1016/j.jpcs.2009.08.010⟩

Article dans une revue istex hal-01481812v1

Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing: A first principles study

M. Petrantoni , Anne Hémeryck , J. M. Ducere , A. Esteve , C. Rossi et al.

Journal of Vacuum Science & Technology A, 2010, 28 (6), pp.L15-L17. ⟨10.1116/1.3491182⟩

Article dans une revue hal-01481813v1

A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer

Anne Hémeryck , Alain Estève , Nicolas Richard , Mehdi Djafari-Rouhani , Georges Landa

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2009, 603 (13), pp.2132-2137. ⟨10.1016/j.susc.2009.04.014⟩

Article dans une revue istex hal-01575991v1

Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation

A. Dkhissi , A. K. Upadhyay , Anne Hémeryck , A. Esteve , Georges Landa et al.

Applied Physics Letters, 2009, 94 (4), ⟨10.1063/1.3076092⟩

Article dans une revue hal-01481819v1

Fundamental steps towards interface amorphization during silicon oxidation: Density functional theory calculations

Anne Hémeryck , Alain Estève , Nicolas Richard , Mehdi Djafari-Rouhani , Yves J. Chabal

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79, pp.035317. ⟨10.1103/PhysRevB.79.035317⟩

Article dans une revue hal-01575988v1

Diffusion of oxygen atom in the topmost layer of the Si(1 0 0) surface: Structures and oxidation kinetics

Anne Hémeryck , Nicolas Richard , Alain Estève , Mehdi Djafari-Rouhani

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (11), pp.2339-2343. ⟨10.1016/j.susc.2007.03.038⟩

Article dans une revue istex hal-01575528v1

Active oxidation: Silicon etching and oxide decomposition basic mechanisms using density functional theory

Anne Hémeryck , Nicolas Richard , Alain Estève , Mehdi Djafari-Rouhani

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (9), pp.2082-2088. ⟨10.1016/j.susc.2007.03.008⟩

Article dans une revue istex hal-01575520v1

Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2×1)

Anne Hémeryck , Andrew J. Mayne , Nicolas Richard , Alain Estève , Yves J. Chabal et al.

The Journal of Chemical Physics, 2007, 126, pp.114707. ⟨10.1063/1.2566299⟩

Article dans une revue hal-01575518v1

Synthesis, structural studies, theoretical calculations, and linear and nonlinear optical properties of terpyridyl lanthanide complexes: new evidence for the contribution of f electrons to the NLO activity.

Katell Sénéchal-David , Anne Hémeryck , Nicolas Tancrez , Loic Toupet , J. A. Gareth Williams et al.

Journal of the American Chemical Society, 2006, 128 (37), pp.12243-55. ⟨10.1021/ja063586j⟩

Article dans une revue hal-00862682v1
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Using Machine Learning Potentials to describe collision cascades phenomena in Germanium

Adrien Hellier , Antoine Jay , Nicolas Richard , Anne Hémeryck , Thomas Jarrin

2025 MRS Spring Meeting & Exhibit, Apr 2025, Seattle, United States

Communication dans un congrès hal-05056362v1

The role of Self-Interaction in detecting defects in irradiated semiconductors

Maria Bolino , Layla Martin-Samos , C. Inguimbert , Anne Hémeryck , Thomas Jarrin et al.

ICTP-IAEA-MAMBA School on Materials Irradiation, Feb 2025, Rennes, France

Communication dans un congrès hal-05030998v1
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Quantum Modeling of Semiconductors Leakage Currents Induced by Defects

Antoine Jay , C. Mesnard , I. Nicholson , R. Helleboid , G. Mugny et al.

International Conference on Simulation of Semiconductor Processes and Devices (SISPAD 2023), Sep 2023, Kobe, Japan. pp.141-144, ⟨10.23919/SISPAD57422.2023.10319491⟩

Communication dans un congrès hal-04863172v1
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Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

Ruggero Lot , Layla Martin-Samos , Stefano de Gironcoli , Anne Hémeryck

16th IEEE Nanotechnology Materials and Devices Conference (IEEE NMDC 2021), Dec 2021, Vancouver, Canada. ⟨10.1109/NMDC50713.2021.9677541⟩

Communication dans un congrès hal-03375965v1

An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations

Miha Gunde , Nicolas Salles , Nicolas Richard , Anne Hémeryck , Layla Martin-Samos

APS March Meeting 2021, Mar 2021, Dallas (Virtual), United States

Communication dans un congrès hal-03435780v1
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Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study

Antoine Jay , Anne Hémeryck , Fuccio Cristiano , Denis Rideau , Pierre-Louis Julliard et al.

International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩

Communication dans un congrès hal-03366621v1
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Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2

Pierre-Louis Julliard , Antoine Jay , Miha Gunde , Nicolas Salles , Frederic Monsieur et al.

International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩

Communication dans un congrès hal-03366600v1

Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems

Foulon Lionel , Anne Hémeryck , Georges Landa , Marie Brut

APS March Meeting 2021, Mar 2021, Dallas (virtual), United States

Communication dans un congrès hal-03435781v1
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Implant heating contribution to amorphous layer formation: a KMC approach

P.L. Julliard , P. Dumas , F. Monsieur , F. Hilario , D. Rideau et al.

2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.43-46, ⟨10.23919/SISPAD49475.2020.9241608⟩

Communication dans un congrès hal-03095123v1
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Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide

N. Salles , L. Martin-Samos , S. de Gironcoli , L. Giacomazzi , M. Valant et al.

2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870555⟩

Communication dans un congrès hal-02338759v1
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Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations

Gabriela Herrero-Saboya , Layla Martin-Samos , Anne Hémeryck , Denis Rideau , Nicolas Richard

2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870382⟩

Communication dans un congrès hal-02338691v1
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Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

Antoine Jay , Anne Hémeryck , Nicolas Richard , Layla Martin-Samos , Melanie Raine et al.

IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States

Communication dans un congrès hal-01685635v1

Network of distributed soil moisture sensors for culture irrigation 2.0: Design and data analysis

Julien Roux , Christophe Escriba , Anne Hémeryck , Georges Soto-Romero , Jean-Louis Boizard et al.

IEEE Technological Innovations in ICT for Agriculture and Rural Development (TIAR 2016), Jul 2016, Chennai, India. ⟨10.1109/TIAR.2016.7801216⟩

Communication dans un congrès hal-01693924v1
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Atomic scale investigation of local strain effect on the primary stages of silicon oxidation process using a coupling between Activation Relaxation Technique and first principles calculations

Nicolas Salles , Nicolas Richard , Normand Mousseau , Anne Hémeryck

11th edition of the SiO2, Advanced Dielectrics and related Devices symposium (SiO2 2016), Jun 2016, Nice, France. 2p

Communication dans un congrès hal-01407843v1
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Linking design of materials and technological process parameters for tailored integration in Microelectronics field: climbing the scales

Anne Hémeryck , Mathilde Guiltat , Nicolas Salles , Nicolas Richard

8th Multiscale Materials Modeling international conference (MMM) , Oct 2016, Dijon, France

Communication dans un congrès hal-01407881v1
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Atomic scale modeling to understand how matter organizes during growth of ultrathin materials in close relation with elaboration process parameters: climbing the scales

Anne Hémeryck , Mathilde Guiltat , Nicolas Salles , Nicolas Richard

11th IEEE Nanotechnology Materials and Devices Conference (NMDC 2016), Oct 2016, Toulouse, France

Communication dans un congrès hal-01407855v1

A Modeling Tentative of Operation of Gas Sensor through Atomic Scale Insights

Anne Hémeryck , Jean Marie Ducéré , Alain Estève , Mehdi Djafari-Rouhani , Philippe Menini

Gas sensors based on semiconducting metal oxides: basic understanding & application fields ( GSSMO 2015), Jun 2015, Tubingen, Germany

Communication dans un congrès hal-02051693v1

An Atomic Scale Insight into Interface Layers Formation in Al/CuO Nanolaminated Thin Films: a Kinetic Monte Carlo Simulation of Deposition Process

Mathilde Guiltat , Alain Estève , Carole Rossi , Mehdi Djafari-Rouhani , Yves J Chabal et al.

42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States

Communication dans un congrès hal-01575987v1

Development of an Electronic Patch for Falls Detection and Elderly Tracking

Bouchta Hajjine , Christophe Escriba , Eric Campo , Sabeha Fettouma Zedek , Pascal Acco et al.

International Conference on Biomedical and Health Informatics (ICBHI), Oct 2015, Haikou, China. 4p

Communication dans un congrès hal-01892241v1

CO and CO2 detection by SnO2: a DFT study

Jean-Marie Ducere , Anne Hémeryck , Alain Estève , Mehdi Djafari Rouhani , Georges Landa et al.

E-MRS Conference, Jun 2009, Strasbourg, France

Communication dans un congrès hal-02161148v1

Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure

Anne Hémeryck , Jean-Marie Ducere , Alain Estève , Mehdi Djafari Rouhani , Georges Landa et al.

E-MRS Conference, Jun 2009, Strasbourg, France

Communication dans un congrès hal-02161161v1
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Quantifying electronic localization induced by defects: implementation of normalized self-interaction in Quantum ESPRESSO

Maria Bolino , Layla Martin-Samos , Christophe Inguimbert , Anne Hémeryck , Nicolas Richard et al.

Psi-k conference, Aug 2025, Lausanne, Switzerland. 2025

Poster de conférence hal-05267325v1
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Efficient First-Principles EPR g-Tensor Calculations with QE-CONVERSE: Enabling Large Supercells via the Single-Point Formula

Simone Fioccola , Luigi Giacomazzi , Davide Ceresoli , Nicolas Richard , Layla Martin-Samos et al.

Psi-k conference, Aug 2025, Lausanne, Switzerland. 2025

Poster de conférence hal-05267295v1
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Ab-initio computation of EPR g tensor for point defects in solid state: results from the modern theory of orbital magnetization

Simone Fioccola , Luigi Giacomazzi , Davide Ceresoli , Nicolas Richard , Anne Hémeryck et al.

Defects in solids for quantum technologies, Jun 2024, Budapest (HO), Hungary. 2024

Poster de conférence hal-05267342v1
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Investigaton of Jahn-Teller effects in germanium self-interstitials Insights from DFT+α

Abdulgaffar Abdurrazaq , Ruggero Lot , Gabriela Herrero-Saboya , Antoine Jay , Stefano De Gironcoli et al.

European Materials Research Society, May 2023, Strasbourg, France. 2023

Poster de conférence hal-05422864v1
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An atomistic insight into interface formation in directly integrated materials: a modeling study of CuO deposition on Al(111) through DFT-kMC approach

Mathilde Guiltat , Anne Hémeryck

Materials for Advanced Metalization (MAM 2016), Mar 2016, Brussels, Belgium. 2p., 2016

Poster de conférence hal-01407874v1

Basics of semiconducting metal oxide–based gas sensors

Alexandru Oprea , David Degler , Nicolae Barsan , Anne Hémeryck , Julia Rebholz

Gas Sensors Based on Conducting Metal Oxides, Elsevier, pp.61-165, 2019, 9780128112243

Chapitre d'ouvrage hal-02017755v1