| Uncertainty estimation for molecular dynamics and sampling G Imbalzano, Y Zhuang, V Kapil, K Rossi, EA Engel, F Grasselli, M Ceriotti The Journal of Chemical Physics 154 (7), 2021 | 85 | 2021 |
| Heat transport in insulators from ab initio Green-Kubo theory S Baroni, R Bertossa, L Ercole, F Grasselli, A Marcolongo Handbook of materials modeling: Applications: Current and emerging materials …, 2020 | 65 | 2020 |
| Topological quantization and gauge invariance of charge transport in liquid insulators F Grasselli, S Baroni Nature Physics, DOI:10.1038/s41567-019-0562-0, 2019 | 41 | 2019 |
| Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations F Grasselli, L Stixrude, S Baroni Nature Communications 11 (1), 3605, 2020 | 40 | 2020 |
| Theory and numerical simulation of heat transport in multicomponent systems R Bertossa, F Grasselli, L Ercole, S Baroni Physical Review Letters 122 (25), 255901, 2019 | 36 | 2019 |
| Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials F Grasselli The Journal of Chemical Physics 156 (13), 2022 | 29 | 2022 |
| Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations P Pegolo, S Baroni, F Grasselli npj Computational Materials 8 (1), 24, 2022 | 28 | 2022 |
| Thermal and tidal evolution of Uranus with a growing frozen core L Stixrude, S Baroni, F Grasselli The Planetary Science Journal 2 (6), 222, 2021 | 27* | 2021 |
| Invariance principles in the theory and computation of transport coefficients F Grasselli, S Baroni The European Physical Journal B 94, 160, 2021 | 27 | 2021 |
| Oxidation states, Thouless’ pumps, and nontrivial ionic transport in nonstoichiometric electrolytes P Pegolo, F Grasselli, S Baroni Physical Review X 10 (4), 041031, 2020 | 22 | 2020 |
| Robustness of local predictions in atomistic machine learning models S Chong, F Grasselli, C Ben Mahmoud, JD Morrow, VL Deringer, ... Journal of Chemical Theory and Computation 19 (22), 8020-8031, 2023 | 20 | 2023 |
| Mechanism of charge transport in lithium thiophosphate L Gigli, D Tisi, F Grasselli, M Ceriotti Chemistry of Materials 36 (3), 1482-1496, 2024 | 16 | 2024 |
| Variational approach to the soft-Coulomb potential in low-dimensional quantum systems F Grasselli American Journal of Physics 85 (11), 834-839, 2017 | 16 | 2017 |
| Exact two-body quantum dynamics of an electron-hole pair in semiconductor coupled quantum wells: A time-dependent approach F Grasselli, A Bertoni, G Goldoni Physical Review B 93 (19), 195310, 2016 | 14 | 2016 |
| Space-and time-dependent quantum dynamics of spatially indirect excitons in semiconductor heterostructures F Grasselli, A Bertoni, G Goldoni The Journal of chemical physics 142 (3), 2015 | 13 | 2015 |
| Predicting hot-electron free energies from ground-state data C Ben Mahmoud, F Grasselli, M Ceriotti Physical Review B 106 (12), L121116, 2022 | 9 | 2022 |
| Thermal transport of glasses via machine learning driven simulations P Pegolo, F Grasselli Frontiers in Materials 11, 1369034, 2024 | 8 | 2024 |
| Performance of photoelectron spin polarimeters with continuous and pulsed sources: from storage rings to free electron lasers T Pincelli, F Grasselli, VN Petrov, P Torelli, G Rossi Journal of Synchrotron Radiation 24 (1), 175-187, 2017 | 6 | 2017 |
| Thermal transport of LiPS solid electrolytes with ab initio accuracy D Tisi, F Grasselli, L Gigli, M Ceriotti arXiv preprint arXiv:2401.12936, 2024 | 5 | 2024 |
| Self-interaction and transport of solvated electrons in molten salts P Pegolo, S Baroni, F Grasselli The Journal of Chemical Physics 159 (9), 2023 | 5 | 2023 |
Stefano Baroniprofessor of theoretical condensed-matter physics, SISSA, TriesteVerified email at sissa.it
