| 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 | 34 | 2020 |
| 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 | 10 | 2022 |
| 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 | 4 | 2022 |
| First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts M Gunde, L Martin-Samos, S De Gironcoli, M Fanetti, D Orlov, M Valant Physical Review B 100 (7), 075405, 2019 | 2 | 2019 |
| Development of IRA: a shape matching algorithm, its implementation, and utility in a general off-lattice kMC kernel M Gunde Université Paul Sabatier-Toulouse III, 2021 | 1 | 2021 |
| 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 |
| 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 | | 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 |
| Développement de l'IRA: un algorithme de shape matching, sa mise en oeuvre et son utilité dans un kMC général hors réseau M Gunde Université de Toulouse, Université Toulouse III-Paul Sabatier, 2021 | | 2021 |
| Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO2 PL Julliard, A Jay, M Gunde, N Salles, F Monsieur, N Guitard, T Cabout, ... 2021 International Conference on Simulation of Semiconductor Processes and …, 2021 | | 2021 |
| Characterization of Mg low-index surfaces by first-principles M Gunde Univerza v Novi Gorici, Fakulteta za naravoslovje, 2017 | | 2017 |
| THE MORPHOLOGY DEPENDENCE ON GROWTH PARAMETERS IN NANOSTRUCTURED SEMICONDUCTORS M Gunde Univerza v Novi Gorici, Fakulteta za aplikativno naravoslovje, 2014 | | 2014 |
| ARTN AS A PLUGIN FOR ELECTRONIC STRUCTURE CALCULATION AND MOLECULAR DYNAMICS CODES M Poberžnik, M Gunde, A Jay, A Hemeryck, N Richard, N Salles, ... BOOK OF ABSTRACTS, 19, 0 | | |
