Anne Hemeryck

Documents

Researcher identifiers

anne-hemeryck
ResearcherId : A-8686-2017
0000-0002-0201-1171
Google Scholar : https://scholar.google.fr/citations?user=n_kj59UAAAAJ&hl=fr
IdRef : 139714030

Presentation

Research domains

Publications

	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⟩ Journal articles 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 Journal articles hal-04558181v1
	Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge Julien Parize , Thomas Jarrin , Antoine Fées , Damien Lambert , Antoine Jay IEEE Transactions on Nuclear Science, inPress, ⟨10.1109/tns.2024.3380674⟩ Journal articles hal-04542795v1
	Exploring potential energy surfaces to reach saddle points above convex regions M. Gunde , A. Jay , M. Poberžnik , N. Salles , N. Richard The Journal of Chemical Physics, 2024, 160 (23), pp.232501. ⟨10.1063/5.0210097⟩ Journal articles hal-04671363v1
	HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT Tingqiang Yang , Anne Hémeryck , Suman Pokhrel , Wen Chen , Lutz Mädler Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩ Journal articles hal-04106992v1
	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 Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩ Journal articles hal-03867418v1
	Neutron displacement damage cross-section in GaN: numerical evaluations and differences with Si Damien Lambert , Julien Parize , Nicolas Richard , Mélanie Raine , Olivier Duhamel IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩ Journal articles hal-04074966v1
	Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit Nicolas Richard , Damien Lambert , Neil Rostand , J. Lomonaco , Julien Parize Chocs, 2023, 53, pp.15 Journal articles hal-04486870v1
	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 Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩ Journal articles 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 Larrieu Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩ Journal articles hal-04104341v1
	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 Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩ Journal articles hal-04186190v1
	Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle Antoine Jay , Normand Mousseau , Nicolas Salles , Miha Gunde , Matic Poberžnik Les Techniques de l'Ingenieur, 2023, pp.Réf : RE192 v1. ⟨10.51257/a-v1-re192⟩ Journal articles hal-04467976v1
	Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm Matic Poberžnik , Miha Gunde , Nicolas Salles , Antoine Jay , Anne Hémeryck Computer Physics Communications, inPress, ⟨10.2139/ssrn.4360939⟩ Journal articles hal-04238051v1
	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⟩ Journal articles hal-03674113v1
	Common defects in diamond lattices as instances of the general T ⊗ (e+t2) 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⟩ Journal articles hal-03606604v1
	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 Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩ Journal articles hal-03640786v1
	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⟩ Journal articles hal-03600844v1
	Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry Tingqiang Yang , Shuang Yang , Wei Jin , Yule Zhang , Nicolae Barsan ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩ Journal articles hal-04106987v1
	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⟩ Journal articles hal-03287083v1
	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⟩ Journal articles 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⟩ Journal articles hal-03455747v1
	Thermal water splitting on the WO3 surface-experimental proof Anna Staerz , Arne Kobald , Tamara Russ , Udo Weimar , Anne Hémeryck ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩ Journal articles hal-02948638v1
	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⟩ Journal articles hal-03005515v1
	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 IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩ Journal articles hal-02469532v1
	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⟩ Journal articles hal-02492335v1
	Collective dipole effects in ionic transport under electric fields N. Salles , L. Martin-Samos , S. de Gironcoli , L. Giacomazzi , M. Valant Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩ Journal articles hal-02888925v1
	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 Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩ Journal articles hal-02918136v1
	Insight of surface treatments for CMOS compatibility of InAs nanowires Daya Dhungana , Anne Hémeryck , Nicolo Sartori , Pier-Francesco Fazzini , Fuccio Cristiano Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩ Journal articles hal-02017661v1
	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⟩ Journal articles hal-03095007v1
	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 Biophysical Journal, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩ Journal articles hal-01880032v1
	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 Applied Surface Science, 2018, 423 (Part B), pp.522-527. ⟨10.1016/j.apsusc.2017.09.027⟩ Journal articles hal-01583845v1
	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 IEEE Transactions on Nuclear Science, 2018, 65 (2), pp.724-731. ⟨10.1109/TNS.2018.2790843⟩ Journal articles 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⟩ Journal articles hal-01810862v1
	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 Modelling and Simulation in Materials Science and Engineering, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩ Journal articles hal-01574744v1
	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⟩ Journal articles hal-01574755v1
	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.PP.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩ Journal articles 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⟩ Journal articles hal-01685588v1
	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 IEEE Transactions on Nuclear Science, 2017, 64 (1), pp.141-148. ⟨10.1109/TNS.2016.2628089⟩ Journal articles hal-01407740v1
	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⟩ Journal articles hal-01407658v1
	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⟩ Journal articles hal-01685597v1
	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⟩ Journal articles hal-01407771v1
	Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch Bouchta Hajjine , Christophe Escriba , Samuel Charlot , Anne Hémeryck , Julien Roux Wireless Engineering and Technology, 2016, 07 (02), pp.83 - 95. ⟨10.4236/wet.2016.72009⟩ Journal articles 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 Daineche The Journal of Chemical Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩ Journal articles hal-01407766v1
	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 Journal of Physical Chemistry C, 2015, 119 (41), pp 23527-23543. ⟨10.1021/acs.jpcc.5b06820⟩ Journal articles hal-01496522v1
	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 Applied Physics Letters, 2015, 106 (2), pp.021604. ⟨10.1063/1.4905592⟩ Journal articles 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 Surface Science Letters, 2015, 642, pp.L1-L5. ⟨10.1016/j.susc.2015.08.003⟩ Journal articles hal-01496546v1
	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 ACS Applied Materials & Interfaces, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩ Journal articles hal-01496569v1
	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 Applied Physics Letters, 2014, 104 (14), pp.141904 - 84907. ⟨10.1063/1.4867168⟩ Journal articles hal-01496618v1
	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 Journal of Applied Physics, 2013, 113 (20), pp.204301. ⟨10.1063/1.4807164⟩ Journal articles 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 Physical Chemistry Chemical Physics, 2013, 15 (26), pp.10824-10834 ⟨10.1039/c3cp44498h⟩ Journal articles hal-01496672v1
	Defect generation during silicon oxidation: A Kinetic Monte Carlo study Anissa Ali-Messaoud , Ahmed Chikouche , Alain Estève , Anne Hémeryck , Chloé Lanthony Thin Solid Films, 2012, 520 (14), pp.4734 - 4740. ⟨10.1016/j.tsf.2011.10.207⟩ Journal articles hal-01690124v1
	Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology Cédric Mastail , Imad Bourennane , Alain Estève , Georges Landa , Mehdi Djafari-Rouhani IOP Conference Series: Materials Science and Engineering, 2012, 41, pp.012007. ⟨10.1088/1757-899X/41/1/012007⟩ Journal articles hal-01690020v1
	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 Journal of Computational Chemistry, 2012, 33 (3), pp.247-258. ⟨10.1002/jcc.21959⟩ Journal articles 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 The Journal of Chemical Physics, 2012, 137 (9), pp.094707. ⟨10.1063/1.4746943⟩ Journal articles hal-01690029v1
	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 AIP Advances, 2011, 1 (4), ⟨10.1063/1.3664751⟩ Journal articles hal-01690106v1
	A mesoscopic model of the intermixing during nanoenergetic materials processing Anne Hémeryck , M. Petrantoni , Alain Estève , C. Rossi , Mehdi Djafari-Rouhani Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.125. ⟨10.1016/j.jpcs.2009.07.019⟩ Journal articles 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 Journal of Physics and Chemistry of Solids, 2010, 71 (2), pp.130-133. ⟨10.1016/j.jpcs.2009.08.010⟩ Journal articles 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 Journal of Vacuum Science & Technology A, 2010, 28 (6), pp.L15-L17. ⟨10.1116/1.3491182⟩ Journal articles hal-01481813v1
	Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation A. Dkhissi , A. K. Upadhyay , Anne Hémeryck , A. Esteve , Georges Landa Applied Physics Letters, 2009, 94 (4), ⟨10.1063/1.3076092⟩ Journal articles 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⟩ Journal articles hal-01575988v1
	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⟩ Journal articles hal-01575991v1
	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 The Journal of Chemical Physics, 2007, 126, pp.114707. ⟨10.1063/1.2566299⟩ Journal articles hal-01575518v1
	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⟩ Journal articles 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⟩ Journal articles hal-01575528v1
	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 Journal of the American Chemical Society, 2006, 128 (37), pp.12243-55. ⟨10.1021/ja063586j⟩ Journal articles hal-00862682v1

	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⟩ Conference papers hal-03375965v1
	Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2 Pierre-Louis Julliard , Antoine Jay , Miha Gunde , Nicolas Salles , Frederic Monsieur International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩ Conference papers hal-03366600v1
	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 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩ Conference papers hal-03366621v1
	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 Conference papers hal-03435780v1
	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 Conference papers hal-03435781v1
	Implant heating contribution to amorphous layer formation: a KMC approach P.L. Julliard , P. Dumas , F. Monsieur , F. Hilario , D. Rideau 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.43-46, ⟨10.23919/SISPAD49475.2020.9241608⟩ Conference papers hal-03095123v1
	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⟩ Conference papers hal-02338691v1
	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 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870555⟩ Conference papers hal-02338759v1
	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 IEEE Nuclear and Space Radiation Effects Conference, Jul 2017, New Orleans, United States Conference papers 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 IEEE Technological Innovations in ICT for Agriculture and Rural Development (TIAR 2016), Jul 2016, Chennai, India. ⟨10.1109/TIAR.2016.7801216⟩ Conference papers hal-01693924v1
	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 Conference papers 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 Conference papers hal-01407881v1
	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 Conference papers 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 Conference papers hal-02051693v1
	Development of an Electronic Patch for Falls Detection and Elderly Tracking Bouchta Hajjine , Christophe Escriba , Eric Campo , Sabeha Fettouma Zedek , Pascal Acco International Conference on Biomedical and Health Informatics (ICBHI), Oct 2015, Haikou, China. 4p Conference papers 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 Chabal 42nd International Conference On Metallurgical Coatings & Thin Films (ICMCTF 2015), Apr 2015, San Diego, CA, United States Conference papers hal-01575987v1
	CO and CO2 detection by SnO2: a DFT study Jean-Marie Ducere , Anne Hémeryck , Alain Estève , Mehdi Djafari Rouhani , Georges Landa E-MRS Conference, Jun 2009, Strasbourg, France Conference papers 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 E-MRS Conference, Jun 2009, Strasbourg, France Conference papers hal-02161161v1

	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 Conference poster 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 Book sections hal-02017755v1

	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 : ⟩ Theses tel-00319658v1

Anne Hemeryck

Presentation

Research domains

Publications

SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem

Vers de nouvelles technologies spatiales résistantes : les avancées de simulation pour l'électronique durcie face aux radiations

Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge

Exploring potential energy surfaces to reach saddle points above convex regions

HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT

Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework

Neutron displacement damage cross-section in GaN: numerical evaluations and differences with Si

Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit

Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study

A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process

Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles

Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle

Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm

Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes

Common defects in diamond lattices as instances of the general T ⊗ (e+t2) Jahn-Teller effect

Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces

Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures

Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry

Coping with the stochasticity of collision cascades in Molecular Dynamics simulations

IRA: A shape matching approach for recognition and comparison of generic atomic patterns

Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations

Thermal water splitting on the WO3 surface-experimental proof

Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge

Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure

A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion

Collective dipole effects in ionic transport under electric fields

Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches

Insight of surface treatments for CMOS compatibility of InAs nanowires

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

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

Growth, stability and decomposition of Mg 2 Si ultra-thin films on Si (100)

Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

Modeling of the interface formation during CuO deposition on Al(111) substrate: linking material design and elaboration process parameters through multi-levels approach

Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

MgO monolayer epitaxy on Ni (100)

Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure

Dioxygen molecule adsorption and oxygen atom diffusion on clean and defective Aluminum (111) surface using first principles calculations

Ambient Humidity Influence on CO Detection with SnO 2 Gas Sensing Materials. A Combined DRIFTS/DFT Investigation

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

Development of a Printed Coil for Wirelessly Charging a Tracking Elderly Patch

A perfect wetting of Mg monolayer on Ag(111) under atomic scale investigation: first principles calculations, scanning tunneling microscopy and Auger spectroscopy

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

Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer

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

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

Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study

Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process

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

Defect generation during silicon oxidation: A Kinetic Monte Carlo study

Oxidation of Germanium and Silicon surfaces (100): a comparative study through DFT methodology

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

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

Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

A mesoscopic model of the intermixing during nanoenergetic materials processing

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

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

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

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

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

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

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

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

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.

Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2

Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study

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

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

Implant heating contribution to amorphous layer formation: a KMC approach

Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations

Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide

Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

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

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