Anne Hemeryck Directrice de recherche - LAAS-CNRS - Toulouse

Identifiants chercheurs

IdHAL :

anne-hemeryck

ORCID :

0000-0002-0201-1171

IdRef :

139714030

ResearcherID :

http://www.researcherid.com/rid/A-8686-2017

Présentation

Publications

Article dans une revue (68)

An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α Abdulgaffar Abdurrazaq,Ruggero Lot,Antoine Jay,Gabriela Herrero-Saboya,Nicolas Richardet al. Journal of Physical Chemistry C, 2026, ⟨10.1021/acs.jpcc.5c05816⟩ Article dans une revue hal-05451056v1
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 Kharchenkovaet al. IEEE Transactions on Nuclear Science, In press, pp.1-1. ⟨10.1109/TNS.2025.3648295⟩ Article dans une revue hal-05524421v1
QE-CONVERSE: An open-source package for the quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters S. Fioccola,L. Giacomazzi,D. Ceresoli,N. Richard,Anne Hémerycket al. Computer Physics Communications, 2026, 318, pp.109891. ⟨10.1016/j.cpc.2025.109891⟩ Article dans une revue hal-05515038v1
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 Karwounopouloset al. Angewandte Chemie International Edition, 2025, 7 (4), pp.1213-1221. ⟨10.1002/anie.202504696⟩ Article dans une revue hal-05054151v1
Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge Julien Parize,Thomas Jarrin,Antoine Fées,Damien Lambert,Antoine Jayet al. IEEE Transactions on Nuclear Science, 2024, 71 (8), pp.1461 - 1469. ⟨10.1109/tns.2024.3380674⟩ Article dans une revue hal-04542795v1
Exploring potential energy surfaces to reach saddle points above convex regions M. Gunde,A. Jay,M. Poberžnik,N. Salles,N. Richardet al. The Journal of Chemical Physics, 2024, 160 (23), pp.232501. ⟨10.1063/5.0210097⟩ Article dans une revue hal-04671363v1
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
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
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 Monflieret al. Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩ Article dans une revue hal-03867418v1
HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT Tingqiang Yang,Anne Hémeryck,Suman Pokhrel,Wen Chen,Lutz Mädleret al. Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩ Article dans une revue hal-04106992v1
Neutron Displacement Damage Cross Section in GaN: Numerical Evaluations and Differences With Si Damien Lambert,Julien Parize,Nicolas Richard,Mélanie Raine,Olivier Duhamelet al. IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩ Article dans une revue hal-04074966v1
Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm Matic Poberžnik,Miha Gunde,Nicolas Salles,Antoine Jay,Anne Hémerycket al. Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩ Article dans une revue hal-04238051v1
Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle Antoine Jay,Normand Mousseau,Nicolas Salles,Miha Gunde,Matic Poberžniket al. Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩ Article dans une revue hal-04467976v1
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 Hémerycket al. Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩ Article dans une revue hal-04186190v1
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 Arnoultet al. Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩ Article dans une revue hal-04017077v1
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 Larrieuet al. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩ Article dans une revue hal-04104341v1
Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit Nicolas Richard,Damien Lambert,Neil Rostand,J. Lomonaco,Julien Parizeet al. Chocs, 2023, 53, pp.15 Article dans une revue hal-04486870v1
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- Samoset al. Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩ Article dans une revue hal-03640786v1
Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry Tingqiang Yang,Shuang Yang,Wei Jin,Yule Zhang,Nicolae Barsanet al. ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩ Article dans une revue hal-04106987v1
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
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
Common defects in diamond lattices as instances of the general T &lt;mml:math xmlns:mml=&quot;http://www.w3.org/1998/Math/MathML&quot;&gt;&lt;mml:mo&gt;⊗&lt;/mml:mo&gt;&lt;/mml:math&gt; &lt;mml:math xmlns:mml=&quot;http://www.w3.org/1998/Math/MathML&quot;&gt;&lt;mml:mrow&gt;&lt;mml:mo&gt;(&lt;/mml:mo&gt;&lt;mml:mi&gt;e&lt;/mml:mi&gt;&lt;mml:mo&gt;+&lt;/mml:mo&gt;&lt;mml:msub&gt;&lt;mml:mi&gt;t&lt;/mml:mi&gt;&lt;mml:mn&gt;2&lt;/mml:mn&gt;&lt;/mml:msub&gt;&lt;mml:mo&gt;)&lt;/mml:mo&gt;&lt;/mml:mrow&gt;&lt;/mml:math&gt; 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
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
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
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
Collective dipole effects in ionic transport under electric fields N. Salles,L. Martin-Samos,S. de Gironcoli,L. Giacomazzi,M. Valantet al. Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩ Article dans une revue hal-02888925v1
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
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 Hémerycket al. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩ Article dans une revue hal-02469532v1
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
Thermal water splitting on the WO3 surface-experimental proof Anna Staerz,Arne Kobald,Tamara Russ,Udo Weimar,Anne Hémerycket al. ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩ Article dans une revue hal-02948638v1
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-Samoset 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 Cristianoet al. Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩ Article dans une revue hal-02017661v1
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 Hémerycket al. Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩ Article dans une revue hal-01880032v1
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 Raineet al. IEEE Transactions on Nuclear Science, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩ Article dans une revue hal-01685608v1
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
Growth, stability and decomposition of Mg 2 Si ultra-thin films on Si (100) Brice B Sarpi,R Zirmi,Magali Putero,M Bouslama,Anne Hémerycket al. Applied Surface Science, 2018, 423 (Part B), pp.522-527. ⟨10.1016/j.apsusc.2017.09.027⟩ Article dans une revue hal-01583845v1
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 Richardet 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
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
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
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
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
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 Goiffonet al. IEEE Transactions on Nuclear Science, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩ Article dans une revue hal-01407740v1
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
Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch Bouchta Hajjine,Christophe Escriba,Samuel Charlot,Anne Hémeryck,Julien Rouxet al. Wireless Engineering and Technology, 2016, 07 (02), pp.83 - 95. ⟨10.4236/wet.2016.72009⟩ Article dans une revue hal-01694014v1
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 Dainecheet 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
Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer S Sarpi,Rachid Daineche,Christophe Girardeaux,M Bertoglio,F Derivauxet 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 Girardeauxet 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 Saraet al. Journal of Physical Chemistry C, 2015, 119 (41), pp 23527-23543. ⟨10.1021/acs.jpcc.5b06820⟩ Article dans une revue hal-01496522v1
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 Kaliaet 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 Hémerycket al. ACS Applied Materials & Interfaces, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩ Article dans une revue hal-01496569v1
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 Rossiet 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 Marcuset al. Physical Chemistry Chemical Physics, 2013, 15 (26), pp.10824-10834 ⟨10.1039/c3cp44498h⟩ Article dans une revue hal-01496672v1
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 Landaet al. Journal of Computational Chemistry, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩ Article dans une revue istex hal-01481805v1
Defect generation during silicon oxidation: A Kinetic Monte Carlo study Anissa Ali-Messaoud,Ahmed Chikouche,Alain Estève,Anne Hémeryck,Chloé Lanthonyet al. Thin Solid Films, 2012, 520 (14), pp.4734 - 4740. ⟨10.1016/j.tsf.2011.10.207⟩ Article dans une revue istex hal-01690124v1
On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation Chloé Lanthony,Jean Marie Ducéré,Mehdi Djafari-Rouhani,Anne Hémeryck,Alain Estèveet al. The Journal of Chemical Physics, 2012, 137 (9), pp.094707. ⟨10.1063/1.4746943⟩ Article dans une revue hal-01690029v1
Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology Cédric Mastail,Imad Bourennane,Alain Estève,Georges Landa,Mehdi Djafari-Rouhaniet 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
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 Kaliaet al. AIP Advances, 2011, 1 (4), ⟨10.1063/1.3664751⟩ Article dans une revue hal-01690106v1
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. Rossiet 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
A mesoscopic model of the intermixing during nanoenergetic materials processing Anne Hémeryck,M. Petrantoni,Alain Estève,C. Rossi,Mehdi Djafari-Rouhaniet 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
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. Rossiet 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 Landaet 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
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
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
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. Chabalet 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 Williamset al. Journal of the American Chemical Society, 2006, 128 (37), pp.12243-55. ⟨10.1021/ja063586j⟩ Article dans une revue hal-00862682v1

Communication dans un congrès (21)

The role of Self-Interaction in detecting defects in irradiated semiconductors Maria Bolino,Layla Martin-Samos,C. Inguimbert,Anne Hémeryck,Thomas Jarrinet al. ICTP-IAEA-MAMBA School on Materials Irradiation, Feb 2025, Rennes, France Communication dans un congrès hal-05030998v1
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
Quantum Modeling of Semiconductors Leakage Currents Induced by Defects Antoine Jay,C. Mesnard,I. Nicholson,R. Helleboid,G. Mugnyet 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
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
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 Julliardet 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
Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2 Pierre-Louis Julliard,Antoine Jay,Miha Gunde,Nicolas Salles,Frederic Monsieuret 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
Implant heating contribution to amorphous layer formation: a KMC approach P.L. Julliard,P. Dumas,F. Monsieur,F. Hilario,D. Rideauet 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
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. Valantet 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
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
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 Raineet al. IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States Communication dans un congrès hal-01685635v1
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
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
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 Boizardet 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
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
Development of an Electronic Patch for Falls Detection and Elderly Tracking Bouchta Hajjine,Christophe Escriba,Eric Campo,Sabeha Fettouma Zedek,Pascal Accoet al. International Conference on Biomedical and Health Informatics (ICBHI), Oct 2015, Haikou, China. 4p Communication dans un congrès hal-01892241v1
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 Chabalet al. 42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States Communication dans un congrès hal-01575987v1
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
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 Landaet al. E-MRS Conference, Jun 2009, Strasbourg, France Communication dans un congrès hal-02161161v1
CO and CO2 detection by SnO2: a DFT study Jean-Marie Ducere,Anne Hémeryck,Alain Estève,Mehdi Djafari Rouhani,Georges Landaet al. E-MRS Conference, Jun 2009, Strasbourg, France Communication dans un congrès hal-02161148v1

Poster de conférence (5)

Quantifying electronic localization induced by defects: implementation of normalized self-interaction in Quantum ESPRESSO Maria Bolino,Layla Martin-Samos,Christophe Inguimbert,Anne Hémeryck,Nicolas Richardet al. Psi-k conference, Aug 2025, Lausanne, Switzerland. 2025 Poster de conférence hal-05267325v1
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-Samoset al. Psi-k conference, Aug 2025, Lausanne, Switzerland. 2025 Poster de conférence hal-05267295v1
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 Hémerycket al. Defects in solids for quantum technologies, Jun 2024, Budapest (HO), Hungary. 2024 Poster de conférence hal-05267342v1
Investigaton of Jahn-Teller effects in germanium self-interstitials Insights from DFT+α Abdulgaffar Abdurrazaq,Ruggero Lot,Gabriela Herrero-Saboya,Antoine Jay,Stefano De Gironcoliet al. European Materials Research Society, May 2023, Strasbourg, France. 2023 Poster de conférence hal-05422864v1
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

Chapitre d'ouvrage (1)

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

Autre publication scientifique (1)

FOCUS 2024: un year within the Laboratory of Analysis and Architecture of Systems of the CNRS Anne Hémeryck,Mohamed Kaâniche,Simon Lacroix,Thierry Leichle,Marie Laure Pierucciet al. 2025 Autre publication scientifique hal-05564192v1

Rapport (2)

LRC-LICUR. Rapport d'activité. Année 10. Janvier 2025-décembre 2025 Alexandre Lefrançois,Hervé Aubert,Antony Coustou,Julien Perchoux,Yohan Barbarinet al. LAAS - CNRS; CEA. 2026 Rapport (rapport contrat/projet) hal-05546111v1
LRC-LICUR. Rapport d'activité. Année 9. Janvier 2024-décembre 2024 Alexandre Lefrançois,Hervé Aubert,Antony Coustou,Julien Perchoux,Yohan Barbarinet al. LAAS-CNRS; CEA. 2025 Rapport (rapport contrat/projet) hal-05546091v1

Thèse (1)

Modélisation à l'échelle atomique des premiers stades de l'oxydation du silicium: théorie de la Fonctionnelle de la Densité et Monte Carlo cinétique Anne Hémeryck Micro et nanotechnologies/Microélectronique. Université Paul Sabatier - Toulouse III, 2008. Français. ⟨NNT : ⟩ Thèse tel-00319658v1