Publications

Full list of publications including Conference participation is available Here. (extracted from HAL record)

2020


A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion - Gabriela Herrero Saboya, Layla Martin Samos, Anne Hémeryck, Nicolas Richard, accepted in Journal of Applied Physics XX (X) X-X doi: XX
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, Nicolas Richard, accepted in IEEE Transactions on Nuclear Science XX (X) X-X doi: XX
Ionic transport under electric fields: equivalent polarization-work charge from Modern Theory of Polarization and connection with the classical picture - Nicolas Salles, Layla Martin Samos,  Stefano de Gironcoli, Luigi Giacomazzi, M. Valant, Anne Hémeryck, Philippe Blaise, Benoit Sklénard, Nicolas Richard - submitted in Nature Communications (2019)

2019


(Book Chapter) - 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 - doi: 10.1016/B978-0-12-811224-3.00003-2
Insight of Surfaces Treatments for CMOS Compatibility of InAs Nanowires - Daya Dhungana, Anne Hemeryck, Nicolo Sartori, Pier-Francesco Fazzini, Fuccio Cristiano, Sébastien Plissard - Nano Research 12 (2019) 581–586 - doi: doi.org/10.1007/s12274-018-2257-8
Defect creation and diffusion under electric fields from first-principles: the prototypical case of silicon dioxide - Nicolas Salles, Layla Martin Samos,  Stefano de Gironcoli, Luigi Giacomazzi, M. Valant, Anne Hémeryck, Philippe Blaise, Benoit Sklénard, Nicolas Richard - Conference paper - 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sept 2019, Udine, Italy. pp.1-4 - doi: 10.1109/SISPAD.2019.8870555
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 - Conference paper - 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4. doi: 10.1109/SISPAD.2019.8870382
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, Nicolas Richard - Conference paper - 2019 European Conference on Radiation and its Effects on Components and Systems (RADECS), Sept 2019, Montpellier, France. pp.1-9. (available on request)

 

2018


Water distribution within wild type NRas protein and Q61 mutants during unrestrained QM/MM dynamics - Ruth Tichauer, Gilles Favre, Stéphanie Cabantous, Georges Landa, Anne Hémeryck, Marie Brut - Biophysical Journal 115 (2018) 1417-1430 - doi: 10.1016/j.bpj.2018.07.042
Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces - Matic Poberznik, Dominique Costa, Anne Hemeryck, Anton Kokalj - The Journal of Physical Chemistry C  122 (2018) 9417 - doi: 10.1021/acs.jpcc.7b12552
Simulation of Single Particle Displacement Damage in Silicon – Part III: Generation and Long-Time Relaxation of Damage Structure - Antoine Jay, Anne Hémeryck, Nicolas Richard, Layla Martin Samos, Mélanie Raine, Alexandre Le Roch, Normand Mousseau, Vincent Goiffon, Philippe Paillet, Marc Gaillardin, Pierre Magnan - IEEE Transactions on Nuclear Science 65 (2018) 724-731- doi: 10.1109/TNS.2018.2790843
Growth stability and decomposition of Mg2Si ultra-thin films on Si(100) - Brice Sarpi, Rachid Zirmi, Magali Putero, Mohammed Bouslama, Anne Hemeryck, Sébastien Vizzini, Applied Surface Science 427 (2018) 522 - doi: 10.1016/j.apsusc.2017.09.027

2017    


MgO monolayer epitaxy on Ni(100) - Brice Sarpi, Magali Putero, Anne Hemeryck, Sébastien Vizzini, accepted in Applied Physics Letters 111 (2017) 211604 - doi: https://doi.org/10.1063/1.5000119
Ambient humidity influence of CO detection with SnO2 gas sensing materials - a DRIFTS/DFT investigation - Susanne Wicker, Mathilde Guiltat, Udo Weimar, Anne Hemeryck, Nicolae Barsan, Journal of Physical Chemistry C 121  (2017) 25064–25073 - doi: 10.1021/acs.jpcc.7b06253
Strain-driven diffusion process during silicon oxidation investigated by coupling Density Functional Theory and Activation Relaxation Technique - Nicolas Salles, Nicolas Richard, Normand Mousseau and Anne Hemeryck, Journal of Chemical Physics 147 (2017) 054701 - doi: 10.1063/1.4996206
DFT-D Study of Adsorption of Diaminoethane and Propylamine Molecules on TiO2-Anatase (101) Surface - Anne Hemeryck, Alessandro Motta, Corinne Lacaze-Dufaure, Dominique Costa and Philippe Marcus, Applied Surface Science 426 (2017) 107-115 - doi: 10.1016/j.apsusc.2017.07.161
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, Sébastien Vizzini, Anne Hémeryck - Modelling and Simulation in Materials Science and Engineering 25 (2017) 064005 - Proceedings of MMM 2016  - doi: 10.1088/1361-651X/aa7bbc
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 657 (2017) 79-89 - doi: 10.1016/j.susc.2016.11.010
Simulation of Single Particle Displacement Damage in Silicon – Part II: Generation and Long-Time Relaxation of Damage Structure - Antoine Jay, Mélanie Raine, Nicolas Richard, Normand Mousseau, Vincent Goiffon, Anne Hémeryck, Pierre Magnan - IEEE Transactions on Nuclear Science 64 (2017) 141-148 - doi: 10.1109/TNS.2016.2628089

2016     


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, Georges Landa, Sébastien Vizzini, Anne Hémeryck - The Journal of Chemical Physics 144 (2016) 194708 - doi: 10.1063/1.4949764
Ultra-thin MgO(111)-polar sheets grown onto Ag(111) - Brice Sarpi, Rachid Daineche, Christophe Girardeaux, Anne Hemeryck, Sébastien Vizzini - Applied Surface Science 361 (2016) 259 - doi: 10.1016/j.apsusc.2015.11.176

2015     


Role of Alumina Coatings for Selective and Controlled Bonding of DNA on Technologically Relevant Oxide Surfaces - Théo Calais, Benoit Playe, Jean-Marie Ducéré, J.-F. Veyan, Sarah Rupich, Anne Hemeryck, Mehdi Djafari Rouhani, Carole Rossi, Yves Chabal, Alain Esteve - The Journal of Physical Chemistry C 119 (2015) 23527 - doi: 10.1021/acs.jpcc.5b06820
Oxidation of Mg atomic monolayer onto silicon: A road toward MgOx/Mg2Si (11–1)/Si (100) heterostructure - Brice Sarpi, N. Rochdi, Rachid Daineche, Maxime Bertoglio, Christophe Girardeaux, A. Baronnet, J. Perrin-Toinin, M. Bocquet, Mehdi Djafari-Rouhani, Anne Hemeryck, Sébastien Vizzini - Surface Science 642 (2015) L1 - doi: 10.1016/j.susc.2015.08.003
Surface-interface exploration of Mg deposited on Si(100) and oxidation effect on interfacial layer - Brice Sarpi, Rachid Daineche, Chirstophe Girardeaux, Maxime Bertoglio, F. Derivaux, Jean-Paul Biberian, Anne Hemeryck, Sébastien Vizzini - Applied Physics Letters 106 (2015) 021604 - doi: 10.1063/1.4905592

2014     


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, Mehdi Djafari-Rouhani, Carole Rossi, Yves J. Chabal, Alain Estève - ACS Applied Materials & Interfaces 6 (2014) 15086 - doi: 10.1021/am503126k
Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: a molecular dynamics study - Rich Seymour, Anne Hémeryck, Ken ichi Nomura, W. Wang, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta - Applied Physics Letters 104 (2014) 141904 - doi: 10.1063/1.4867168

2013     


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, Mehdi Djafari Rouhani, Daniel Estève - Journal of Applied Physics 113 (2013) 204301 - doi: 10.1063/1.4807164
Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations - Anne Hémeryck, Alessandro Motta, C. Pereira Nabais, J. Swiatowska, Philippe Marcus, Dominique Costa - Physical Chemistry Chemical Physics 15 (2013) 10824 - doi: 10.1039/c3cp44498h

2012


Oxidation of Germanium and Silicon Surfaces (100): a comparative study through DFT methodology - Cédric Mastail, I. Bourennane, Alain Estève, Geroges Landa, Mehdi Djafari Rouhani, Nicolas Richard, Anne Hémeryck - IOP Conference Series: Materials Science and Engineering 41 (2012) 012007 - doi: 10.1088/1757-899X/41/1/012007
On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation - Cloé Lanthony, Jean-Marie Ducéré, Mehdi Djafari Rouhani, Anne Hémeryck, Alain Estève, Carole Rossi - Journal of Chemical Physics 137 (2012) 094707 - doi: 10.1063/1.4746943
A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2 and H2O gases - Jean-Marie Ducéré, Anne Hémeryck, Alain Estève, Mehdi Djafari Rouhani, Georges Landa, Philippe Menini, Cyril Tropis, André Maisonnat, Pierre Fau, Bruno Chaudret - Journal of Computational Chemistry 33 (2012) 247 - doi: 10.1002/jcc.21959
Defect generation during silicon oxidation: a kinetic Monte Carlo study  - Anissa Ali Messaoud  A. Chikouche, Alain Estève, Anne Hémeryck, Cloé Lanthony, Cédric Mastail, Mehdi Djafari Rouhani, Nicolas Richard - Thin Solid Films 520 (2012) 4734 - doi: 10.1016/j.tsf.2011.10.207

2011


Effects of solvation shells and cluster size on the reaction of aluminium clusters with water - Weiwei Mou, Satoshi Ohmura, Anne Hémeryck, F. Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashista - AIP Advances 1 (2011) 042149 - doi: 10.1063/1.3664751

2010


Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic model-system: Ni/Al (111) surface reactions - Marine Petrantoni, Anne Hémeryck, Jean-Marie Ducéré, Alain Estève, Carole Rossi, Mehdi Djafari Rouhani, Daniel Estève, Georges Landa - Journal of Physics and Chemistry of Solids 71 (2010) 130 - doi: 10.1016/j.jpcs.2009.08.010
A mesoscopic model of the intermixing during nanoenergetic materials processing  - Anne Hémeryck, Marine Petrantoni, Alain Estève, Carole Rossi, Mehdi Djafari Rouhani, Daniel Estève, Georges Landa - Journal of Physics and Chemistry of Solids 71 (2010) 125 - doi: 10.1016/j.jpcs.2009.07.019
Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing - Marine Petrantoni, Anne Hémeryck, Jean-Marie Ducéré, Alain Estève, Carole Rossi, Mehdi Djafari Rouhani, Daniel Estève, Georges Landa - Journal of Vacuum Science & Technology A: Vacuum Surfaces and Films 28 (2010) L15 - doi: 10.1116/1.3491182

2009


Evidence of the non reactivity of Ge during the initial stage of SiGe oxidation - Ahmed Dkhissi, Arun K. Upadhyay, Anne Hémeryck, Alain Estève, Georges Landa, Mehdi Djafari Rouhani - Applied Physics Letters 94 (2009) 041912 - doi: 10.1063/1.3076092
Fundamental steps towards interface amorphization during silicon oxidation - Anne Hémeryck, Alain Estève, Nicolas Richard, Medhi Djafari Rouhani, Yves J. Chabal - Physical Review B 79 (2009) 035317 - doi: 10.1103/PhysRevB.79.035317
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 603 (2009) 2132 - doi: 10.1016/j.susc.2009.04.014
Logiciel Hikad : modéliser l’organisation atomique durant la croissance de HfO2 sur silicium - Alain Estève, Mehdi Djafari Rouhani, Ahmed Dkhissi, Cédric Mastail, Georges Landa, Anne Hémeryck, Nicolas Richard - Les Techniques de l’Ingénieur RE123 (2009)
Étude ab initio des premières étapes de l’oxydation du silicium - Anne Hémeryck, Alain Estève, Nicolas Richard, Mehdi Djafari Rouhani and Yves J. Chabal - Chocs Avancées (2009) 24

2007


Difficulty for oxygen to incorporate into the silicon network during initial O2 oxidation of Si(100)-(2x1) - Anne Hémeryck, Andrew Mayne, Nicolas Richard, Alain Estève, Yves J. Chabal, Mehdi Djafari Rouhani, Gérald Dujardin, Geneviève Comtet - Journal of Chemical Physics 126 (2007) 114707 - doi: 10.1063/1.2566299
Diffusion of oxygen atom in the topmost layer of the Si(100) surface: Structures and oxidation kinetics - Anne Hémeryck, Nicolas Richard, Alain Estève, Mehdi Djafari Rouhani - Surface Science 601 (2007) 2339 - doi : 10.1016/j.susc.2007.03.038
Active oxidation: silicon etching and oxide decomposition basic mechanisms using Density Functional Theory - Anne Hémeryck, Nicolas Richard, Alain Estève, Mehdi Djafari Rouhani - Surface Science 601 (2007) 2082 - doi : 10.1016/j.susc.2007.03.008
Multi-scale modeling of oxygen molecule adsorption on a Si(100)-p(2x2) surface - Anne Hémeryck, Nicolas Richard, Alain Estève, Mehdi Djafari Rouhani - Journal of Non-Crystalline Solids 353 (2007) 594
Oxidation of silicon: how to deal with a Kinetic Monte Carlo approach - Anissa Ali Messaoud, Anne Hémeryck, Alain Estève, Mehdi Djafari Rouhani, Georges Landa - Material Research Society Symposium Proceedings 996 (2007)

2006


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 - K. Sénéchal-David, Anne Hemeryck, N. Tancrez, L. Toupet, J.A.G. Williams, I. Ledoux, J. Zyss, Abdou Boucekkine, J.-P. Guégan, H. Le Bozec, Olivier Maury -  Journal of the American Chemical Society 128 (2006) 12243-12255 - doi: 10.1021/ja063586j