2010-2014

 

2014     


Elementary surface chemistry during CuO/Al nanothermites synthesis: copper and oxygen deposition on aluminium (111) surfaces - C. Lanthony, M. Guiltat, J.-M. Ducéré, A. Verdier, A. Hémeryck, M. Djafari-Rouhani, C. Rossi, Y.J. Chabal, A. 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 - R. Seymour, A. Hémeryck, K. Nomura, W. Wang, R.K. Kalia, A. Nakano, P. 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 - A. Hémeryck, J.-M. Ducéré, C. Lanthony, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève - Journal of Applied Physics 113 (2013) 204301
Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations - A. Hémeryck, A. Motta, C. Pereira Nabais, J. Swiatowska, P. Marcus, D. Costa - Physical Chemistry Chemical Physics - 15 (2013) 10824

 

2012


Oxidation of Germanium and Silicon Surfaces (100): a comparative study through DFT methodology - C. Mastail, I. Bourennane, A. Estève, G. Landa, M. Djafari Rouhani, N. Richard, A. Hémeryck - IOP Conference Series: Materials Science and Engineering 41 (2012) 012007
On the early stage of aluminum oxidation: An extraction mechanism via oxygen cooperation - C. Lanthony, J.M. Ducéré, M. Djafari Rouhani, A. Hémeryck, A. Estève, C. Rossi - Journal of Chemical Physics 137 (2012) 094707
A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2 and H2O gases
- J-M. Ducéré, A. Hémeryck, A. Estève, M. Djafari Rouhani, G. Landa, P. Menini, C. Tropis, A. Maisonnat, P. Fau, B. Chaudret - Journal of Computational Chemistry 33 (2012) 247
Defect generation during silicon oxidation: a kinetic Monte Carlo study - A. Ali Messaoud  A. Chikouche, A. Estève, A. Hémeryck, C. Lanthony, C. Mastail, M. Djafari Rouhani, N. Richard - Thin Solid Films 520 (2012) 4734

 

2011


Effects of solvation shells and cluster size on the reaction of aluminium clusters with water - W. Mou, S. Ohmura, A. Hémeryck, F. Shimojo, R.K. Kalia, A. Nakano, P. Vashista - AIP Advances 1 (2011) 042149

 

2010


Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic model-system: Ni/Al (111) surface reactions - M. Petrantoni, A. Hémeryck, J.M. Ducéré, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa - Journal of Physics and Chemistry of Solids 71 (2010) 130
A mesoscopic model of the intermixing during nanoenergetic materials processing - A. Hémeryck, M. Petrantoni, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa - Journal of Physics and Chemistry of Solids 71 (2010) 125
Asymmetric diffusion as a key mechanism in Ni/Al energetic multilayer processing - M. Petrantoni, A. Hémeryck, J.M. Ducéré, A. Estève, C. Rossi, M. Djafari Rouhani, D. Estève, G. Landa- Journal of Vacuum Science & Technology A: Vacuum Surfaces and Films 28 (2010) L15