Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
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Author(s):
Paolo Pegolo, Stefano Baroni, Federico Grasselli
Published in:
npj Comput Mater, Issue 8, 2022, Page(s) 24, ISSN 2057-3960
Publisher:
Springer Nature
DOI:
10.1038/s41524-021-00693-4
Invariance principles in the theory and computation of transport coefficients
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Author(s):
Federico Grasselli, Stefano Baroni
Published in:
European Physical Journal B, Issue 94, 2021, Page(s) 160, ISSN 1434-6036
Publisher:
EDP Sciences, Società Italiana di Fisica and Springer Berlin Heidelberg
DOI:
10.1140/epjb/s10051-021-00152-5
Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
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Author(s):
Federico Grasselli
Published in:
J. Chem. Phys., Issue 156, 2022, Page(s) 134705, ISSN 0021-9606
Publisher:
American Institute of Physics
DOI:
10.1063/5.0087382
Effect of a temperature gradient on the screening properties of ionic fluids
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Author(s):
Andrea Grisafi, Federico Grasselli
Published in:
Phys. Rev. Materials, Issue 7, 2023, Page(s) 045803, ISSN 2475-9953
Publisher:
APS
DOI:
10.1103/physrevmaterials.7.045803
Predicting hot-electron free energies from ground-state data
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Author(s):
Chiheb Ben Mahmoud, Federico Grasselli, Michele Ceriotti
Published in:
Phys. Rev. B, Issue 106, 2022, Page(s) L121116, ISSN 2469-9969
Publisher:
APS
DOI:
10.1103/physrevb.106.l121116
Topology, oxidation states, and charge transport in ionic conductors
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Author(s):
Paolo Pegolo, Stefano Baroni, Federico Grasselli
Published in:
Annalen der Physik, Issue 534, 2022, Page(s) 2200123, ISSN 1521-3889
Publisher:
Wiley-VCH GmbH
DOI:
10.1002/andp.202200123
