| Microscopic theory and quantum simulation of atomic heat transport A Marcolongo, P Umari, S Baroni Nature Physics 12 (1), 80-84, 2016 | 127 | 2016 |
| Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes A Marcolongo, N Marzari Physical Review Materials 1 (2), 025402, 2017 | 118 | 2017 |
| High-throughput computational screening for solid-state Li-ion conductors L Kahle, A Marcolongo, N Marzari Energy & Environmental Science 13 (3), 928-948, 2020 | 101 | 2020 |
| Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials T Binninger, A Marcolongo, M Mottet, V Weber, T Laino Journal of materials chemistry A 8 (3), 1347-1359, 2020 | 67 | 2020 |
| Accurate thermal conductivities from optimally short molecular dynamics simulations L Ercole, A Marcolongo, S Baroni Scientific reports 7 (1), 15835, 2017 | 65 | 2017 |
| Enhanced Proton Conductivity in Y‐Doped BaZrO3 via Strain Engineering A Fluri, A Marcolongo, V Roddatis, A Wokaun, D Pergolesi, N Marzari, ... Advanced Science 4 (12), 1700467, 2017 | 57 | 2017 |
| 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 | 56 | 2020 |
| Gauge invariance of thermal transport coefficients L Ercole, A Marcolongo, P Umari, S Baroni Journal of Low Temperature Physics 185, 79-86, 2016 | 48 | 2016 |
| Simulating diffusion properties of solid‐state electrolytes via a neural network potential: performance and training scheme A Marcolongo, T Binninger, F Zipoli, T Laino ChemSystemsChem 2 (3), e1900031, 2020 | 40 | 2020 |
| Modeling lithium-ion solid-state electrolytes with a pinball model L Kahle, A Marcolongo, N Marzari Physical Review Materials 2 (6), 065405, 2018 | 39 | 2018 |
| Gauge fixing for heat-transport simulations A Marcolongo, L Ercole, S Baroni Journal of Chemical Theory and Computation 16 (5), 3352-3362, 2020 | 21 | 2020 |
| Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations M Mottet, A Marcolongo, T Laino, I Tavernelli Physical Review Materials 3 (3), 035403, 2019 | 18 | 2019 |
| High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases G Materzanini, L Kahle, A Marcolongo, N Marzari Physical Review Materials 5 (3), 035408, 2021 | 10 | 2021 |
| QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles A Marcolongo, R Bertossa, D Tisi, S Baroni Computer Physics Communications 269, 108090, 2021 | 9 | 2021 |
| Theory and ab initio simulation of atomic heat transport A Marcolongo SISSA, 2014 | 8 | 2014 |
| The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study L Kahle, X Cheng, T Binninger, SD Lacey, A Marcolongo, F Zipoli, ... Solid State Ionics 347, 115226, 2020 | 7 | 2020 |
| Spectral denoising for accelerated analysis of correlated ionic transport N Molinari, Y Xie, I Leifer, A Marcolongo, M Kornbluth, B Kozinsky Physical Review Letters 127 (2), 025901, 2021 | 6 | 2021 |
| Conductivity, elastic moduli and phase transitions in the Li10GeP2O12 solid-state electrolyte from first-principles molecular dynamics G Materzanini, L Kahle, A Marcolongo, N Marzari APS March Meeting Abstracts 2021, J56. 009, 2021 | | 2021 |
| Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases G Materzanini, L Kahle, A Marcolongo, N Marzari arXiv preprint arXiv:2010.08068, 2020 | | 2020 |
| Gauge optimization of time series for thermal-transport simulations A Marcolongo, L Ercole, S Baroni arXiv preprint arXiv:1909.13580, 2019 | | 2019 |
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verified email at epfl.ch
