| Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon Y Lysogorskiy, C Oord, A Bochkarev, S Menon, M Rinaldi, ... npj computational materials 7 (1), 97, 2021 | 182 | 2021 |
| Efficient parametrization of the atomic cluster expansion A Bochkarev, Y Lysogorskiy, S Menon, M Qamar, M Mrovec, R Drautz Physical Review Materials 6 (1), 013804, 2022 | 90 | 2022 |
| Atomic cluster expansion for quantum-accurate large-scale simulations of carbon M Qamar, M Mrovec, Y Lysogorskiy, A Bochkarev, R Drautz Journal of Chemical Theory and Computation 19 (15), 5151-5167, 2023 | 55 | 2023 |
| Active learning strategies for atomic cluster expansion models Y Lysogorskiy, A Bochkarev, M Mrovec, R Drautz Physical Review Materials 7 (4), 043801, 2023 | 48 | 2023 |
| Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations M Mühlbacher, AS Bochkarev, F Mendez-Martin, B Sartory, L Chitu, ... Journal of applied physics 118 (8), 2015 | 48 | 2015 |
| Multilayer atomic cluster expansion for semilocal interactions A Bochkarev, Y Lysogorskiy, C Ortner, G Csányi, R Drautz Physical Review Research 4 (4), L042019, 2022 | 28 | 2022 |
| Anharmonic thermodynamics of vacancies using a neural network potential AS Bochkarev, A van Roekeghem, S Mossa, N Mingo Physical Review Materials 3 (9), 093803, 2019 | 26 | 2019 |
| Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires J Carrete, M López-Suárez, M Raya-Moreno, AS Bochkarev, M Royo, ... Nanoscale 11 (34), 16007-16016, 2019 | 24 | 2019 |
| Point defects at the Σ5 (012)[100] grain boundary in TiN and the early stages of Cu diffusion: An ab initio study MN Popov, AS Bochkarev, VI Razumovskiy, P Puschnig, J Spitaler Acta Materialia 144, 496-504, 2018 | 24 | 2018 |
| Ab initio study of Cu impurity diffusion in bulk TiN AS Bochkarev, MN Popov, VI Razumovskiy, J Spitaler, P Puschnig Physical Review B 94 (10), 104303, 2016 | 21 | 2016 |
| Graph atomic cluster expansion for semilocal interactions beyond equivariant message passing A Bochkarev, Y Lysogorskiy, R Drautz Physical Review X 14 (2), 021036, 2024 | 20 | 2024 |
| Non-collinear magnetic atomic cluster expansion for iron M Rinaldi, M Mrovec, A Bochkarev, Y Lysogorskiy, R Drautz npj Computational Materials 10 (1), 12, 2024 | 19 | 2024 |
| Modeling of Diffusion and Incorporation of Interstitial Oxygen Ions at the TiN/SiO2 Interface J Cottom, A Bochkarev, E Olsson, K Patel, M Munde, J Spitaler, MN Popov, ... ACS Applied Materials & Interfaces 11 (39), 36232-36243, 2019 | 15 | 2019 |
| Free energy of ( mixed phases from machine-learning-enhanced ab initio calculations SK Wallace, AS Bochkarev, A van Roekeghem, J Carrasco, A Shapeev, ... Physical Review Materials 5 (3), 035402, 2021 | 9 | 2021 |
| Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon, npj Computational Materials 7 (1)(2021) Y Lysogorskiy, C van der Oord, A Bochkarev, S Menon, M Rinaldi, ... arXiv preprint arXiv:2103.00814, 0 | 8 | |
| Modeling the high-temperature phase coexistence region of mixed transition metal oxides from ab initio calculations SK Wallace, A van Roekeghem, AS Bochkarev, J Carrasco, A Shapeev, ... Physical Review Research 3 (1), 013139, 2021 | 7 | 2021 |
| Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Comput A Bochkarev, S Menon, M Rinaldi, T Hammerschmidt, M Mrovec, ... Mater 7, 97, 2021 | 7 | 2021 |
| A single-volume approach for vacancy formation thermodynamics calculations AS Bochkarev, SO Zamulko, OI Gorbatov, SI Sidorenko, P Puschnig, ... Europhysics Letters 116 (1), 16001, 2016 | 5 | 2016 |
| Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials 7, 1 (28 Jun 2021), 97 Y Lysogorskiy, C van der Oord, A Bochkarev, S Menon, M Rinaldi, ... Academic Search Academic Search Cross Ref Cross Ref, 2021 | 3 | 2021 |
| Charge-constrained atomic cluster expansion M Rinaldi, A Bochkarev, Y Lysogorskiy, R Drautz arXiv preprint arXiv:2411.04062, 2024 | 2 | 2024 |
