| Finding reaction pathways and transition states: r-ARTn and d-ARTn as an efficient and versatile alternative to string approaches A Jay, C Huet, N Salles, M Gunde, L Martin-Samos, N Richard, G Landa, ... Journal of Chemical Theory and Computation 16 (10), 6726-6734, 2020 | 37 | 2020 |
| Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model N Salles, O Politano, E Amzallag, R Tétot Computational Materials Science 111, 181-189, 2016 | 17 | 2016 |
| Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces A Jay, M Gunde, N Salles, M Poberžnik, L Martin-Samos, N Richard, ... Computational Materials Science 209, 111363, 2022 | 16 | 2022 |
| Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties Q Xu, N Salles, J Chevalier, J Amodeo Modelling and Simulation in Materials Science and Engineering 30 (3), 035008, 2022 | 13 | 2022 |
| Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique N Salles, N Richard, N Mousseau, A Hémeryck The Journal of Chemical Physics 147 (5), 054701, 2017 | 12 | 2017 |
| Improved Tight-Binding Charge Transfer Model and Calculations of Energetics of a Step on the Rutile TiO2(110) Surface E Maras, N Salles, R Tétot, T Ala-Nissila, H Jónsson The Journal of Physical Chemistry C 119 (19), 10391-10399, 2015 | 12 | 2015 |
| Collective dipole effects in ionic transport under electric fields N Salles, L Martin-Samos, S De Gironcoli, L Giacomazzi, M Valant, ... Nature communications 11 (1), 1-7, 2020 | 11 | 2020 |
| SrTiO3 (001) surface and strained thin films: Atomic simulations using a tight-binding variable-charge model R Tétot, N Salles, S Landron, E Amzallag Surface science 616, 19-28, 2013 | 9 | 2013 |
| Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2 D Mbongo, R Tétot, R Ducher, R Dubourg, N Salles Journal of Physics: Condensed Matter 32 (9), 095701, 2019 | 8 | 2019 |
| Etude des différents polymorphes de l'alumine et des phases transitoires apparaissant lors des premiers stades d'oxydation de l'aluminium: simulation à l'échelle atomique par … N Salles Université de Bourgogne, 2014 | 8 | 2014 |
| IRA: A shape matching approach for recognition and comparison of generic atomic patterns M Gunde, N Salles, A Hémeryck, L Martin-Samos Journal of Chemical Information and Modeling 61 (11), 5446-5457, 2021 | 6 | 2021 |
| Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures M Gunde, N Salles, A Hémeryck, L Martin-Samos Software Impacts 12, 100264, 2022 | 5 | 2022 |
| Modeling of the interface formation during CuO deposition on Al (111) substrate: linking material design and elaboration process parameters through multi-levels approach M Guiltat, N Salles, M Brut, G Landa, N Richard, S Vizzini, A Hémeryck Modelling and Simulation in Materials Science and Engineering 25 (6), 064005, 2017 | 3 | 2017 |
| pARTn: A plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimisation algorithm M Poberznik, M Gunde, N Salles, A Jay, A Hemeryck, N Richard, ... Computer Physics Communications 295, 108961, 2024 | 2 | 2024 |
| An off-lattice kinetic monte carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations M Gunde, N Salles, N Richard, A Hémeryck, L Martin Samos APS March Meeting Abstracts 2021, S26. 003, 2021 | 1 | 2021 |
| 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 …, 2019 | 1 | 2019 |
| 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, A Hémeryck The Journal of Chemical Physics 161 (6), 2024 | | 2024 |
| Exploring potential energy surfaces to reach saddle points above convex regions M Gunde, A Jay, M Poberžnik, N Salles, N Richard, G Landa, ... The Journal of Chemical Physics 160 (23), 2024 | | 2024 |
| Caractériser les cinétiques des diffusions atomiques-ART: l’explorateur de surfaces d’énergie potentielle A Jay, N Mousseau, N Salles, M Gunde, M Poberžnik, M Brut, ... Les Techniques de l'Ingenieur, 2023 | | 2023 |
| Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm M Poberžnik, M Gunde, N Salles, A Jay, A Hémeryck, N Richard, ... Available at SSRN 4360939, 2023 | | 2023 |
