Articles with public access mandates - Federico GrasselliLearn more
Available somewhere: 20
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
Mandates: Swiss National Science Foundation
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
Mandates: US National Science Foundation
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
Mandates: US National Science Foundation, Swiss National Science Foundation
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
Mandates: European Commission
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
Mandates: Swiss National Science Foundation, European Commission, Government of Italy
Invariance principles in the theory and computation of transport coefficients
F Grasselli, S Baroni
The European Physical Journal B 94, 160, 2021
Mandates: Swiss National Science Foundation, European Commission, Government of Italy
Oxidation states, Thouless’ pumps, and nontrivial ionic transport in nonstoichiometric electrolytes
P Pegolo, F Grasselli, S Baroni
Physical Review X 10 (4), 041031, 2020
Mandates: Government of Italy
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
Mandates: UK Engineering and Physical Sciences Research Council, European Commission
Mechanism of charge transport in lithium thiophosphate
L Gigli, D Tisi, F Grasselli, M Ceriotti
Chemistry of Materials 36 (3), 1482-1496, 2024
Mandates: Swiss National Science Foundation, European Commission
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
Mandates: European Commission, Government of Italy
Predicting hot-electron free energies from ground-state data
C Ben Mahmoud, F Grasselli, M Ceriotti
Physical Review B 106 (12), L121116, 2022
Mandates: Swiss National Science Foundation, European Commission
Thermal transport of glasses via machine learning driven simulations
P Pegolo, F Grasselli
Frontiers in Materials 11, 1369034, 2024
Mandates: European Commission
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
Mandates: Government of Italy
Self-interaction and transport of solvated electrons in molten salts
P Pegolo, S Baroni, F Grasselli
The Journal of Chemical Physics 159 (9), 2023
Mandates: European Commission
Topology, oxidation states, and charge transport in ionic conductors
P Pegolo, S Baroni, F Grasselli
Annalen der Physik 534 (10), 2200123, 2022
Mandates: European Commission, Government of Italy
Classical and quantum dynamics of indirect excitons driven by surface acoustic waves
F Grasselli, A Bertoni, G Goldoni
Physical Review B 98 (16), 165407, 2018
Mandates: Government of Italy
Effect of a temperature gradient on the screening properties of ionic fluids
A Grisafi, F Grasselli
Physical Review Materials 7 (4), 045803, 2023
Mandates: Swiss National Science Foundation, European Commission
Time-dependent scattering of a composite particle: a local self-energy approach for internal excitations
F Grasselli, A Bertoni, G Goldoni
Physical Review B 94 (12), 125418, 2016
Mandates: Government of Italy
Two-body quantum propagation in arbitrary potentials
F Grasselli, A Bertoni, G Goldoni
Journal of Physics: Conference Series 738 (1), 012028, 2016
Mandates: Government of Italy
Prediction rigidities for data-driven chemistry
S Chong, F Bigi, F Grasselli, P Loche, M Kellner, M Ceriotti
Faraday Discussions 256, 322-344, 2025
Mandates: European Commission
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