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Anne HEMERYCK


My research activities aims at studying atomic scale diffusion applied to defects and growth of materials using multi-levels modeling approaches.
More info: https://homepages.laas.fr/ahemeryc/

 


Journal articles38 documents

  • 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, Institute of Electrical and Electronics Engineers, 2020, 11p. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩
  • Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Transactions on Nuclear Science, Institute of Electrical and Electronics Engineers, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩. ⟨hal-01685608⟩
  • Matic Poberžnik, Dominique Costa, Anne Hémeryck, Anton Kokalj. Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (17), pp.9417 - 9431. ⟨10.1021/acs.jpcc.7b12552⟩. ⟨hal-01810862⟩
  • 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, Springer, 2018, ⟨10.1007/s12274-018-2257-8⟩. ⟨hal-02017661⟩
  • Brice Sarpi, R Zirmi, Magali Putero, M Bouslama, Anne Hémeryck, et al.. Growth, stability and decomposition of Mg 2 Si ultra-thin films on Si (100). Applied Surface Science, Elsevier, 2018, 423 (Part B), pp.522-527. ⟨10.1016/j.apsusc.2017.09.027⟩. ⟨hal-01583845⟩
  • Ruth Tichauer, Gilles Favre, Stéphanie Cabantous, Georges Landa, Anne Hémeryck, et al.. Water Distribution within Wild-Type NRas Protein and Q61 Mutants during Unrestrained QM/MM Dynamics. Biophysical Journal, Biophysical Society, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩. ⟨hal-01880032⟩
  • Antoine Jay, Melanie Raine, Nicolas Richard, Normand Mousseau, Vincent Goiffon, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure. IEEE Transactions on Nuclear Science, Institute of Electrical and Electronics Engineers, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩. ⟨hal-01407740⟩
  • Mathilde Guiltat, Nicolas Salles, Marie Brut, Georges Landa, Nicolas Richard, et al.. Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach. Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩. ⟨hal-01574744⟩
  • Susanne Wicker, Mathilde Guiltat, Udo Weimar, Anne Hémeryck, Nicolae Barsan. Ambient Humidity Influence on CO Detection with SnO 2 Gas Sensing Materials. A Combined DRIFTS/DFT Investigation. Journal of Physical Chemistry C, American Chemical Society, 2017, 121 (45), pp.25064-25073. ⟨10.1021/acs.jpcc.7b06253⟩. ⟨hal-01685597⟩
  • Brice Sarpi, Magali Putero, Anne Hémeryck, Sébastien Vizzini. MgO monolayer epitaxy on Ni (100). Applied Physics Letters, American Institute of Physics, 2017, 111 (21), pp.211604. ⟨10.1063/1.5000119⟩. ⟨hal-01685588⟩
  • Mathilde Guiltat, Marie Brut, Sébastien Vizzini, Anne Hémeryck. Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations. Surface Science, Elsevier, 2017, 657, pp.79-89. ⟨10.1016/j.susc.2016.11.010⟩. ⟨hal-01407658⟩
  • Nicolas Salles, Nicolas Richard, Normand Mousseau, Anne Hémeryck. Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique . Journal of Chemical Physics, American Institute of Physics, 2017, 147 (5), pp.054701. ⟨10.1063/1.4996206⟩. ⟨hal-01574755⟩
  • Anne Hémeryck, Alessandro Motta, Corinne Lacaze-Dufaure, Dominique Costa, Philippe Marcus. DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface. Applied Surface Science, Elsevier, 2017, 426, pp.PP.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩. ⟨hal-01574752⟩
  • Bouchta Hajjine, Christophe Escriba, Samuel Charlot, Anne Hémeryck, Julien Roux, et al.. Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch. Wireless Engineering and Technology, Scientific Research Publishing, 2016, 07 (02), pp.83 - 95. ⟨10.4236/wet.2016.72009⟩. ⟨hal-01694014⟩
  • Amani Migaou, Brice Sarpi, Mathilde Guiltat, Kevin Payen, Rachid Daineche, et al.. A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: first principles calculations, scanning tunneling microscopy and Auger spectroscopy. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩. ⟨hal-01407766⟩
  • Sarpi Brice, Rachid Daineche, Christophe Girardeaux, Anne Hémeryck, Sébastien Vizzini. Ultra-thin MgO(111)-polar sheets grown onto Ag(111). Applied Surface Science, Elsevier, 2016, 361, pp.259-264. ⟨10.1016/j.apsusc.2015.11.176⟩. ⟨hal-01407771⟩
  • Théo Calais, Playe Benoit, Jean-Marie Ducéré, Jean-Francois Veyan, Rupich Sara, et al.. Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (41), pp 23527-23543. ⟨10.1021/acs.jpcc.5b06820⟩. ⟨hal-01496522⟩
  • Sarpi Brice, Nabil Rochdi, Rachid Daineche, Maxime Bertoglio, Christophe Girardeaux, et al.. Oxidation of Mg atomic monolayer onto silicon: A road toward MgOx/Mg2Si (11–1)/Si (100) heterostructure. Surface Science Letters, Elsevier, 2015, 642, pp.L1-L5. ⟨10.1016/j.susc.2015.08.003⟩. ⟨hal-01496546⟩
  • S Sarpi, Rachid Daineche, Christophe Girardeaux, M Bertoglio, F Derivaux, et al.. Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer. Applied Physics Letters, American Institute of Physics, 2015, 106 (2), pp.021604. ⟨10.1063/1.4905592⟩. ⟨hal-01496559⟩
  • Richard Seymour, Anne Hémeryck, Ken-Ichi Nomura, Weiqiang Wang, Rajiv Kalia, et al.. Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study. Applied Physics Letters, American Institute of Physics, 2014, 104 (14), pp.141904 - 84907. ⟨10.1063/1.4867168⟩. ⟨hal-01496618⟩
  • Cloé Lanthony, Mathilde Guiltat, Jean-Marie Ducéré, Agnès Verdier, Anne Hémeryck, et al.. Elementary surface chemistry during CuO/Al nanothermites synthesis: copper and oxygen deposition on aluminium (111) surfaces. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩. ⟨hal-01496569⟩
  • Anne Hémeryck, Jean-Marie Ducéré, Cloé Lanthony, Alain Estève, Carole Rossi, et al.. Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process. Journal of Applied Physics, American Institute of Physics, 2013, 113 (20), pp.204301. ⟨10.1063/1.4807164⟩. ⟨hal-01496631⟩
  • Anne Hémeryck, Motta Alessandro, Jolanta Swiatowska, Catarina Pereira-Nabais, Philippe Marcus, et al.. Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations . Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (26), pp.10824-10834 ⟨10.1039/c3cp44498h⟩. ⟨hal-01496672⟩
  • Jean-Marie Ducere, Anne Hémeryck, Alain Estève, Mehdi Djafari-Rouhani, Georges Landa, et al.. A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases. Journal of Computational Chemistry, Wiley, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩. ⟨hal-01481805⟩
  • Anissa Ali-Messaoud, Ahmed Chikouche, Alain Estève, Anne Hémeryck, Chloé Lanthony, et al.. Defect generation during silicon oxidation: A Kinetic Monte Carlo study. Thin Solid Films, Elsevier, 2012, 520 (14), pp.4734 - 4740. ⟨10.1016/j.tsf.2011.10.207⟩. ⟨hal-01690124⟩
  • Chloé Lanthony, Jean Marie Ducéré, Mehdi Djafari-Rouhani, Anne Hémeryck, Alain Estève, et al.. On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (9), pp.094707. ⟨10.1063/1.4746943⟩. ⟨hal-01690029⟩
  • Cédric Mastail, Imad Bourennane, Alain Estève, Georges Landa, Mehdi Djafari-Rouhani, et al.. Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology. IOP Conference Series: Materials Science and Engineering, IOP Publishing, 2012, 41, pp.012007. ⟨10.1088/1757-899X/41/1/012007⟩. ⟨hal-01690020⟩
  • Weiwei Mou, Satoshi Ohmura, Anne Hémeryck, Fuyuki Shimojo, Rajiv Kalia, et al.. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water. AIP Advances, American Institute of Physics- AIP Publishing LLC, 2011, 1 (4), ⟨10.1063/1.3664751⟩. ⟨hal-01690106⟩
  • M. Petrantoni, Anne Hémeryck, J. M. Ducere, A. Esteve, C. Rossi, et al.. Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing: A first principles study. Journal of Vacuum Science and Technology A, American Vacuum Society, 2010, 28 (6), pp.L15-L17. ⟨10.1116/1.3491182⟩. ⟨hal-01481813⟩
  • Anne Hémeryck, M. Petrantoni, Alain Estève, C. Rossi, Mehdi Djafari-Rouhani, et al.. A mesoscopic model of the intermixing during nanoenergetic materials processing. Journal of Physics and Chemistry of Solids, Elsevier, 2010, 71 (2), pp.125. ⟨10.1016/j.jpcs.2009.07.019⟩. ⟨hal-00609752⟩
  • M. Petrantoni, Anne Hémeryck, J. -M. Ducere, A. Esteve, C. Rossi, et al.. Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(111) surface reactions. Journal of Physics and Chemistry of Solids, Elsevier, 2010, 71 (2), pp.130-133. ⟨10.1016/j.jpcs.2009.08.010⟩. ⟨hal-01481812⟩
  • A. Dkhissi, A. K. Upadhyay, Anne Hémeryck, A. Esteve, Georges Landa, et al.. Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation. Applied Physics Letters, American Institute of Physics, 2009, 94 (4), ⟨10.1063/1.3076092⟩. ⟨hal-01481819⟩
  • Anne Hémeryck, Alain Estève, Nicolas Richard, Mehdi Djafari-Rouhani, Georges Landa. A kinetic Monte Carlo study of the initial stage of silicon oxidation: Basic mechanisms-induced partial ordering of the oxide interfacial layer. Surface Science, Elsevier, 2009, 603 (13), pp.2132-2137. ⟨10.1016/j.susc.2009.04.014⟩. ⟨hal-01575991⟩
  • Anne Hémeryck, Alain Estève, Nicolas Richard, Mehdi Djafari-Rouhani, Yves J. Chabal. Fundamental steps towards interface amorphization during silicon oxidation: Density functional theory calculations. Physical Review B : Condensed matter and materials physics, American Physical Society, 2009, 79, pp.035317. ⟨10.1103/PhysRevB.79.035317⟩. ⟨hal-01575988⟩
  • Anne Hémeryck, Nicolas Richard, Alain Estève, Mehdi Djafari-Rouhani. Diffusion of oxygen atom in the topmost layer of the Si(1 0 0) surface: Structures and oxidation kinetics. Surface Science, Elsevier, 2007, 601 (11), pp.2339-2343. ⟨10.1016/j.susc.2007.03.038⟩. ⟨hal-01575528⟩
  • Anne Hémeryck, Nicolas Richard, Alain Estève, Mehdi Djafari-Rouhani. Active oxidation: Silicon etching and oxide decomposition basic mechanisms using density functional theory. Surface Science, Elsevier, 2007, 601 (9), pp.2082-2088. ⟨10.1016/j.susc.2007.03.008⟩. ⟨hal-01575520⟩
  • Anne Hémeryck, Andrew J. Mayne, Nicolas Richard, Alain Estève, Yves J. Chabal, et al.. Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2×1). Journal of Chemical Physics, American Institute of Physics, 2007, 126, pp.114707. ⟨10.1063/1.2566299⟩. ⟨hal-01575518⟩
  • Katell Sénéchal-David, Anne Hémeryck, Nicolas Tancrez, Loïc Toupet, J. A. Gareth Williams, et al.. 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.. Journal of the American Chemical Society, American Chemical Society, 2006, 128 (37), pp.12243-55. ⟨10.1021/ja063586j⟩. ⟨hal-00862682⟩

Conference papers12 documents

  • 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⟩
  • Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin-Samos, Melanie Raine, et al.. Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties. IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States. ⟨hal-01685635⟩
  • Nicolas Salles, Nicolas Richard, Normand Mousseau, Anne Hémeryck. 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 . 11th edition of the SiO2, Advanced Dielectrics and related Devices symposium (SiO2 2016), Jun 2016, Nice, France. 2p. ⟨hal-01407843⟩
  • Anne Hémeryck, Mathilde Guiltat, Nicolas Salles, Nicolas Richard. Atomic scale modeling to understand how matter organizes during growth of ultrathin materials in close relation with elaboration process parameters: climbing the scales. 11th IEEE Nanotechnology Materials and Devices Conference (NMDC 2016), Oct 2016, Toulouse, France. ⟨hal-01407855⟩
  • Anne Hémeryck, Mathilde Guiltat, Nicolas Salles, Nicolas Richard. Linking design of materials and technological process parameters for tailored integration in Microelectronics field: climbing the scales. 8th Multiscale Materials Modeling international conference (MMM) , Oct 2016, Dijon, France. ⟨hal-01407881⟩
  • Julien Roux, Christophe Escriba, Anne Hémeryck, Georges Soto-Romero, Jean-Louis Boizard, et al.. Network of distributed soil moisture sensors for culture irrigation 2.0: Design and data analysis. IEEE Technological Innovations in ICT for Agriculture and Rural Development (TIAR 2016), Jul 2016, Chennai, India. ⟨10.1109/TIAR.2016.7801216⟩. ⟨hal-01693924⟩
  • Anne Hémeryck, Jean Marie Ducéré, Alain Estève, Mehdi Djafari-Rouhani, Philippe Menini. A Modeling Tentative of Operation of Gas Sensor through Atomic Scale Insights. Gas sensors based on semiconducting metal oxides: basic understanding & application fields ( GSSMO 2015), Jun 2015, Tubingen, Germany. ⟨hal-02051693⟩
  • Bouchta Hajjine, Christophe Escriba, Eric Campo, Sabeha Fettouma Zedek, Pascal Acco, et al.. Development of an Electronic Patch for Falls Detection and Elderly Tracking. International Conference on Biomedical and Health Informatics (ICBHI), Oct 2015, Haikou, China. 4p. ⟨hal-01892241⟩
  • Mathilde Guiltat, Alain Estève, Carole Rossi, Mehdi Djafari-Rouhani, Yves J Chabal, et al.. An Atomic Scale Insight into Interface Layers Formation in Al/CuO Nanolaminated Thin Films: a Kinetic Monte Carlo Simulation of Deposition Process. 42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States. ⟨hal-01575987⟩
  • Jean-Marie Ducere, Anne Hémeryck, Alain Estève, Mehdi Djafari Rouhani, Georges Landa, et al.. CO and CO2 detection by SnO2: a DFT study. E-MRS Conference, Jun 2009, Strasbourg, France. ⟨hal-02161148⟩
  • Anne Hémeryck, Jean-Marie Ducere, Alain Estève, Mehdi Djafari Rouhani, Georges Landa, et al.. Multiscale modelling of gas sensors response to mixture of CO, CO2 and H2O exposure. E-MRS Conference, Jun 2009, Strasbourg, France. ⟨hal-02161161⟩

Poster communications1 document

  • Mathilde Guiltat, Anne Hémeryck. An atomistic insight into interface formation in directly integrated materials: a modeling study of CuO deposition on Al(111) through DFT-kMC approach. Materials for Advanced Metalization (MAM 2016), Mar 2016, Brussels, Belgium. 2p., 2016. ⟨hal-01407874⟩

Book sections1 document

  • 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⟩

Theses1 document

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