| A critical review of Li/air batteries J Christensen, P Albertus, RS Sanchez-Carrera, T Lohmann, B Kozinsky, ... Journal of the Electrochemical Society 159 (2), R1, 2011 | 1333 | 2011 |
| E (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials S Batzner, A Musaelian, L Sun, M Geiger, JP Mailoa, M Kornbluth, ... Nature communications 13 (1), 2453, 2022 | 1161 | 2022 |
| AiiDA: automated interactive infrastructure and database for computational science G Pizzi, A Cepellotti, R Sabatini, N Marzari, B Kozinsky Computational Materials Science 111, 218-230, 2016 | 628 | 2016 |
| Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys: A first-principles study J Garg, N Bonini, B Kozinsky, N Marzari Physical review letters 106 (4), 045901, 2011 | 560 | 2011 |
| Secular evolution of hierarchical triple star systems EB Ford, B Kozinsky, FA Rasio The Astrophysical Journal 535 (1), 385, 2000 | 522 | 2000 |
| Learning local equivariant representations for large-scale atomistic dynamics A Musaelian, S Batzner, A Johansson, L Sun, CJ Owen, M Kornbluth, ... Nature Communications 14 (1), 579, 2023 | 387 | 2023 |
| Identifying capacity limitations in the Li/oxygen battery using experiments and modeling P Albertus, G Girishkumar, B McCloskey, RS Sánchez-Carrera, ... Journal of the Electrochemical Society 158 (3), A343, 2011 | 355 | 2011 |
| On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events J Vandermause, SB Torrisi, S Batzner, Y Xie, L Sun, AM Kolpak, ... npj Computational Materials 6 (1), 20, 2020 | 323 | 2020 |
| BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis G Pizzi, D Volja, B Kozinsky, M Fornari, N Marzari Computer Physics Communications 185 (1), 422-429, 2014 | 312 | 2014 |
| Static dielectric properties of carbon nanotubes from first principles B Kozinsky, N Marzari Physical review letters 96 (16), 166801, 2006 | 298 | 2006 |
| AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance SP Huber, S Zoupanos, M Uhrin, L Talirz, L Kahle, R Häuselmann, ... Scientific data 7 (1), 300, 2020 | 261 | 2020 |
| Effect of salt concentration on ion clustering and transport in polymer solid electrolytes: a molecular dynamics study of PEO–LiTFSI N Molinari, JP Mailoa, B Kozinsky Chemistry of Materials 30 (18), 6298-6306, 2018 | 247 | 2018 |
| NbFeSb-based p-type half-Heuslers for power generation applications G Joshi, R He, M Engber, G Samsonidze, T Pantha, E Dahal, K Dahal, ... Energy & Environmental Science 7 (12), 4070-4076, 2014 | 224 | 2014 |
| From order to disorder: The structure of lithium-conducting garnets Li7− xLa3TaxZr2− xO12 (x= 0–2) A Logéat, T Köhler, U Eisele, B Stiaszny, A Harzer, M Tovar, A Senyshyn, ... Solid State Ionics 206, 33-38, 2012 | 212 | 2012 |
| Electron–phonon interactions and the intrinsic electrical resistivity of graphene CH Park, N Bonini, T Sohier, G Samsonidze, B Kozinsky, M Calandra, ... Nano letters 14 (3), 1113-1119, 2014 | 209 | 2014 |
| Electrostatics in periodic boundary conditions and real-space corrections I Dabo, B Kozinsky, NE Singh-Miller, N Marzari Physical Review B—Condensed Matter and Materials Physics 77 (11), 115139, 2008 | 172 | 2008 |
| Screening for high-performance piezoelectrics using high-throughput density functional theory R Armiento, B Kozinsky, M Fornari, G Ceder Physical Review B—Condensed Matter and Materials Physics 84 (1), 014103, 2011 | 170 | 2011 |
| Atomistic description of ionic diffusion in PEO–LiTFSI: Effect of temperature, molecular weight, and ionic concentration DJ Brooks, BV Merinov, WA Goddard III, B Kozinsky, J Mailoa Macromolecules 51 (21), 8987-8995, 2018 | 153 | 2018 |
| Accelerated screening of thermoelectric materials by first‐principles computations of electron–phonon scattering G Samsonidze, B Kozinsky Advanced Energy Materials 8 (20), 1800246, 2018 | 125 | 2018 |
| Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture CW Park, M Kornbluth, J Vandermause, C Wolverton, B Kozinsky, ... npj Computational Materials 7 (1), 73, 2021 | 119* | 2021 |
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