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Assessment of Approximations to the Embedding Potential in Frozen-Density Embedding Theory for the Calculation of Electric Field Gradients.

Gimbal-Zofka Y, González-Espinoza CE, Rumble CA, Wesolowski TA. Gimbal-Zofka Y, et al. J Chem Theory Comput. 2024 Jan 9;20(1):348-356. doi: 10.1021/acs.jctc.3c00773. Epub 2023 Dec 20. J Chem Theory Comput. 2024. PMID: 38116618

Simulations of electric field gradient fluctuations and dynamics around sodium ions in ionic liquids.

Gimbal-Zofka Y, Karg B, Dziubinska-Kühn K, Kowalska M, Wesolowski TA, Rumble CA. Gimbal-Zofka Y, et al. J Chem Phys. 2022 Dec 28;157(24):244502. doi: 10.1063/5.0126693. J Chem Phys. 2022. PMID: 36586985

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory.

Ricardi N, Zech A, Gimbal-Zofka Y, Wesolowski TA. Ricardi N, et al. Among authors: gimbal zofka y. Phys Chem Chem Phys. 2018 Nov 7;20(41):26053-26062. doi: 10.1039/c8cp05634j. Epub 2018 Oct 16. Phys Chem Chem Phys. 2018. PMID: 30324193

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