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Aleksandra Leszczyk
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Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
A Leszczyk, M Máté, O Legeza, K Boguslawski
Journal of Chemical Theory and Computation 18 (1), 96-117, 2021
262021
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics
K Boguslawski, A Leszczyk, A Nowak, F Brzęk, PS Żuchowski, D Kędziera, ...
Computer Physics Communications 264, 107933, 2021
222021
Elucidating cation–cation interactions in neptunyl dications using multi-reference ab initio theory
A Łachmańska, P Tecmer, Ö Legeza, K Boguslawski
Physical Chemistry Chemical Physics 21 (2), 744-759, 2019
142019
New strategies in modeling electronic structures and properties with applications to actinides
A Leszczyk, P Tecmer, K Boguslawski
Transition Metals in Coordination Environments: Computational Chemistry and …, 2019
13*2019
Resolving the π-assisted U–N σ f-bond formation using quantum information theory
A Leszczyk, T Dome, P Tecmer, D Kedziera, K Boguslawski
Physical Chemistry Chemical Physics 24 (35), 21296-21307, 2022
92022
Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions
P Tecmer, F Schindler, A Leszczyk, K Boguslawski
Physical Chemistry Chemical Physics 22 (19), 10845-10852, 2020
92020
PyBEST: improved functionality and enhanced performance
K Boguslawski, F Brzęk, R Chakraborty, K Cieślak, S Jahani, A Leszczyk, ...
Computer Physics Communications 297, 109049, 2024
42024
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs
MH Kriebel, P Tecmer, M Gałyńska, A Leszczyk, K Boguslawski
Journal of Chemical Theory and Computation, 2024
22024
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