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
115 2021 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 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
46 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
28 2023 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
25 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
23 2019 Active learning strategies for atomic cluster expansion models Y Lysogorskiy, A Bochkarev, M Mrovec, R Drautz
Physical Review Materials 7 (4), 043801, 2023
21 2023 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
20 2018 Ab initio study of Cu impurity diffusion in bulk TiNAS Bochkarev, MN Popov, VI Razumovskiy, J Spitaler, P Puschnig
Physical Review B 94 (10), 104303, 2016
18 2016 Multilayer atomic cluster expansion for semilocal interactions A Bochkarev, Y Lysogorskiy, C Ortner, G Csányi, R Drautz
Physical Review Research 4 (4), L042019, 2022
12 2022 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
11 2019 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
10 2024 Free energy of (ab initio calculations SK Wallace, AS Bochkarev, A van Roekeghem, J Carrasco, A Shapeev, ...
Physical Review Materials 5 (3), 035402, 2021
7 2021 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
6 2021 Performant implementation of the atomic cluster expansion (pace) and application to copper and silicon. npj Computational Materials, 7 Y Lysogorskiy, C van der Oord, A Bochkarev, S Menon, M Rinaldi, ...
January, 2021
6 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 (1), 97, 2021
5 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 Comput. Mater. 7 (1), 1–12 (2021) Y Lysogorskiy, CVD Oord, A Bochkarev, S Menon, M Rinaldi, ...
2 Cu impurity diffusion in TiN from first principles A Bochkarev
1 2017 Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing A Bochkarev, Y Lysogorskiy, R Drautz
arXiv preprint arXiv:2311.16326, 2023
2023 