| Binding free energies of host–guest systems by nonequilibrium alchemical simulations with constrained dynamics: Illustrative calculations and numerical validation E Giovannelli, M Cioni, P Procacci, G Cardini, M Pagliai, V Volkov, ... Journal of Chemical Theory and Computation 13 (12), 5887-5899, 2017 | 15 | 2017 |
| Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments M Cioni, D Polino, D Rapetti, L Pesce, M Delle Piane, GM Pavan The Journal of Chemical Physics 158 (12), 2023 | 9 | 2023 |
| Reconstructing reactivity in dynamic host–guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage M Delle Piane, L Pesce, M Cioni, GM Pavan Chemical Science 13 (37), 11232-11245, 2022 | 9 | 2022 |
| Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles D Rapetti, M Delle Piane, M Cioni, D Polino, R Ferrando, GM Pavan Communications Chemistry 6 (1), 143, 2023 | 6 | 2023 |
| Machine learning of microscopic structure-dynamics relationships in complex molecular systems M Crippa, A Cardellini, M Cioni, G Csányi, GM Pavan Machine Learning: Science and Technology 4 (4), 045044, 2023 | 1 | 2023 |
| Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning M Cioni, M Delle Piane, D Polino, D Rapetti, M Crippa, EA Irmak, ... Advanced Science, 2307261, 2024 | | 2024 |
