2024
Articles dans une revue
M. Gunde, A. Jay, M. Poberžnik, N. Salles, N. Richard, et al.. Exploring potential energy surfaces to reach saddle points above convex regions. The Journal of Chemical Physics, 2024, 160 (23), pp.232501. ⟨10.1063/5.0210097⟩. ⟨hal-04671363⟩
2023
Articles dans une revue
César Jara Donoso, Antoine Jay, Julien Lam, Jonas Müller, Guilhem Larrieu, et al.. A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩. ⟨hal-04104341⟩
2022
Articles dans une revue
Lionel Foulon, Anne Hémeryck, Georges Landa, Marie Brut. Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩. ⟨hal-03674113⟩
2021
Communications dans un congrès
Foulon Lionel, Anne Hémeryck, Georges Landa, Marie Brut. Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems. APS March Meeting 2021, Mar 2021, Dallas (virtual), United States. ⟨hal-03435781⟩
2020
Articles dans une revue
Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, et al.. Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩. ⟨hal-02918136⟩
2018
Articles dans une revue
Ruth Elena 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, 2018, 115 (8), pp.1417-1430. ⟨10.1016/j.bpj.2018.07.042⟩. ⟨hal-01880032⟩
2017
Articles dans une revue
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, 2017, Focus on MMM 2016, 25 (6), pp.064005. ⟨10.1088/1361-651X/aa7bbc⟩. ⟨hal-01574744⟩
2016
Articles dans une revue
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. The Journal of Chemical Physics, 2016, 144 (19), pp.194708. ⟨10.1063/1.4949764⟩. ⟨hal-01407766⟩
