2020-To present
Accepted
Growth modes of BiSb on GaAs (001) versus (111)A surfaces: experimental and theoretical study - Dima Sadek, Antoine Jay, Jihan El Hila, Rémi Démoulin, Fuccio Cristiano, Sébastien Plissard, Anne Hémeryck - accpeted in Applied Surface Science
Submitted
ARTn gets plugin-ized: implementation of the Activation Relaxation Technique as a biased minimization - Matic Poberznik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, Nicolas Richard, Normand Mousseau, Layla Martin-Samos - submitted in Computer Physics Communication
HCHO Sensing Mechanism of In4Sn3O12 revealed by DRIFTS and DFT - Tingqiang Yang, Anne Hemeryck, Suman Pokhrel, Wen Chen, Nicolae Barsan - submitted in The Journal of Physical Chemistry
A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process - César Jara Donoso, Antoine Jay, Julien Lam, Jonas Muller, Guilhem Larrieu, Georges Landa, Corrado Bongiorno, Antonino La Magna, Alessandra Alberti, Anne Hémeryck - submitted in Applied Surface Science
Neutron displacement damage cross section in GaN: evaluations and consequences - Damien Lambert, Julien Parize, Nicolas Richard, Mélanie Raine, Olivier Duhamel, Claude Marcandella, Arthur Losquin, Neil Rostand, Anne Hémeryck, Christophe Inguimbert, Philippe Paillet - submitted in IEEE Transactions on Nuclear Science
Simulation multiéchelle pour la microélectronique sous irradiation - Nicolas Richard, Damien Lambert, N. Rostand, J. Lomonaco, Julien Parize, G. Charbonnier, Thomas Jarrin, Chloé Simha, Mélanie Raine (CEA-DAM), Arnaud Bournel (C2N), Christophe Inguimbert (Onera), Anne Hémeryck, Antoine Jay (LAAS-CNRS), Layla Martin-Samos, Gabriela Herrero Saboya (CNR) - ubmitted in Article de vulgarisation CHOCS Avancées CEA.
2022
Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework - Pierre-Louis Julliard, Anna Johnsson, Nik Zographos, Rémi Démoulin, Richard Monflier, Antoine Jay, Oussama Er-Riyahi, Frédéric Monsieur, Sylvain Joblot, Frédéric Deprat, Denis Rideau, Peter Pichler, Anne Hémeryck et Fuccio Cristiano, Solid State Electronics (2022) - doi : 10.1016/j.sse.2022.108521
Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework - Pierre-Louis Julliard, Anna Johnsson, Nik Zographos, Rémi Démoulin, Richard Monflier, Antoine Jay, Oussama Er-Riyahi, Frédéric Monsieur, Sylvain Joblot, Frédéric Deprat, Denis Rideau, Peter Pichler, Anne Hémeryck et Fuccio Cristiano, 2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (2022)
Activation-Relaxation Technique: an efficient way to find minima and saddle points of potential energy surfaces - Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberznik, Layla Martin-Samos, Nicolas Richard, Stefano de Gironcoli, Normand Mousseau, Anne Hémeryck, Computational Materials Sciences 209 (2022) 111363 - doi : 10.1016/j.commatsci.2022.111363
Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures - Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin Samos - Software Impacts 12 (2022) 100264 - doi: https://doi.org/10.1016/j.simpa.2022.100264
Common defects in diamond lattices as instances of the general T x (e + t2) Jahn-Teller effect - Gabriela Herrero Saboya, Layla Martin Samos, Nicolas Richard, Anne Hemeryck - Physical Review Materials 6 (2022) 034601 - doi: 10.1103/PhysRevMaterials.6.034601
Density Functional investigation on Alpha-MoO3 (100): Amines adsorption and surface chemistry - Tingqiang Yang, Shuang Yang, Wei Jin, Yule Zhang, Nicolae Barsan, Anne Hemeryck, Swelm Wageh, Ahmed Al-Ghamdi, Yueli Liu, Jing Zhou, Wen Chen, Han Zhang - ACS Sensors 7 (2022) 1213–1221 - doi : 10.1021/acssensors.2c00352
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 24 (2022) 12011 - doi : 10.1039/D1CP03562B
2021
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 61 (2021) 11, pp. 5446–5457 - doi : 10.1021/acs.jcim.1c00567 - <hal-03406717>
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 Hemeryck - Physical Review B 104 (2021) 195203 - doi: 10.1103/PhysRevB.104.195203
Developing a Neural Network Potential to Investigate Interface Phenomena in Solid Phase Epitaxy - Ruggero Lot, Layla Martin-Samos, Stefano De Gironcoli, Anne Hémeryck - 2021 IEEE 16th Nanotechnology Materials and Devices Conference (NMDC) (2021) pp. 1-5 - doi: 10.1109/NMDC50713.2021.9677541
Kinetic Monte Carlo for Process Simulation : First Principles Calibrated Parameters for BO2 Complex - Pierre-Louis Julliard, Antoine Jay, Miha Gunde, Nicolas Salles, Frédéric Monsieur, T. Cabout, Nicolas Guitard, Layla Martin-Samos, Denis Rideau, Fuccio Cristiano, Anne Hémeryck - 2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (2021) pp. 219-223 - doi: 10.1109/SISPAD54002.2021.9592580
Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study - Antoine Jay, Denis Rideau, Fuccio Cristiano, Pierre-Louis Julliard, Vincent Goiffon, Alexandre Le Roch, Nicolas Richard, Layla Martin-Samos, Stefano De Gironcoli, Anne Hémeryck - 2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (2021) pp. 128-132 - doi: 10.1109/SISPAD54002.2021.9592553
Junction Leakage Random Telegraph Signals in Arrays of MOSFETs - Hugo Dewitte, Alexandre Le Roch, Antoine Jay, Serena Rizzolo, Markus Jech, Anne Hemeryck, Philippe Paillet, Vincent Goiffon - IEEE Electron Device Letters 42 (2021) 11, pp. 1650-1653, - doi: 10.1109/LED.2021.3112296
Coping with the stochasticity of collision cascades in Molecular Dynamics simulations - Thomas Jarrin, Antoine Jay, Nicolas Richard, Anne Hémeryck - Nuclear Inst. and Methods in Physics Research B 500-501 (2021) 1-9 - doi: 10.1016/j.nimb.2021.02.015
2020
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, Nicolas Richard, Georges Landa, Vincent Goiffon, Stefano De Gironcoli, Anne Hémeryck, Normand Mousseau - Journal of Chemical Theory and Computation 16 (2020) 6726-6734 - doi: 10.1021/acs.jctc.0c00541 - ON COVER
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 Inst. and Methods in Physics Research, B 485 (2020) 1-9 - doi: 10.1016/j.nimb.2020.09.025
Thermal water splitting on the WO3 surface - experimental proof - Anna Staerz, Arne Kobald, Tamara Russ, Udo Weimar, Anne Hémeryck, Nicolae Barsan - ACS Applied Electronic Materials 2 (2020) 3254–3262 - doi : 10.1021/acsaelm.0c00577
A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion - Gabriela Herrero Saboya, Layla Martin Samos, Antoine Jay, Anne Hémeryck, Nicolas Richard, Journal of Applied Physics 127 (2020) 085703 doi: 10.1063/1.5140724
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, IEEE Transactions on Nuclear Science 67 (2020) 1273-1283 doi: 10.1109/TNS.2020.2970488
Collective dipole effects in Ionic Transport under electric fields - Nicolas Salles, Layla Martin Samos, Stefano de Gironcoli, Luigi Giacomazzi, M. Valant, Anne Hémeryck, Philippe Blaise, Benoit Sklénard, Nicolas Richard - Nature Communications 11 (2020) 3330 - doi: 10.1038/s41467-020-17173-w
Implant heating contribution to amorphous layer formation: A KMC approach - Pierre-Louis Julliard, Paul Dumas, Frédéric Monsieur, Denis Rideau, Anne Hemeryck, Fuccio Cristiano, () ,