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
86 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 H2 O 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 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
30 2021 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 Li3 ClO from multi-method numerical simulations P Pegolo, S Baroni, F Grasselli
npj Computational Materials 8 (1), 24, 2022
28 2022 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
21 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
11 2022 Thermal transport of glasses via machine learning driven simulations P Pegolo, F Grasselli
Frontiers in Materials 11, 1369034, 2024
9 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 Li 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, TriesteEmail verificata su sissa.it
