Gałyńska M - Search Results

1

Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories.

Gałyńska M, Tecmer P, Boguslawski K. Gałyńska M, et al. J Phys Chem A. 2024 Dec 26;128(51):11068-11073. doi: 10.1021/acs.jpca.4c06904. Epub 2024 Dec 12. J Phys Chem A. 2024. PMID: 39665680

2

Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study.

Gałyńska M, de Moraes MMF, Tecmer P, Boguslawski K. Gałyńska M, et al. Phys Chem Chem Phys. 2024 Jul 10;26(27):18918-18929. doi: 10.1039/d4cp01500b. Phys Chem Chem Phys. 2024. PMID: 38952220

3

Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models.

Gałyńska M, Boguslawski K. Gałyńska M, et al. J Chem Theory Comput. 2024 May 28;20(10):4182-4195. doi: 10.1021/acs.jctc.4c00172. Epub 2024 May 16. J Chem Theory Comput. 2024. PMID: 38752491 Free PMC article.

4

Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs.

Kriebel MH, Tecmer P, Gałyńska M, Leszczyk A, Boguslawski K. Kriebel MH, et al. Among authors: galynska m. J Chem Theory Comput. 2024 Feb 13;20(3):1130-1142. doi: 10.1021/acs.jctc.3c01110. Epub 2024 Feb 2. J Chem Theory Comput. 2024. PMID: 38306601 Free PMC article.

5

Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials.

Tecmer P, Gałyńska M, Szczuczko L, Boguslawski K. Tecmer P, et al. Among authors: galynska m. J Phys Chem Lett. 2023 Nov 9;14(44):9909-9917. doi: 10.1021/acs.jpclett.3c02434. Epub 2023 Oct 30. J Phys Chem Lett. 2023. PMID: 37903084 Free PMC article. Review.

6

Benchmarking ionization potentials using the simple pCCD model.

Mamache S, Gałyńska M, Boguslawski K. Mamache S, et al. Among authors: galynska m. Phys Chem Chem Phys. 2023 Jul 12;25(27):18023-18029. doi: 10.1039/d3cp01963b. Phys Chem Chem Phys. 2023. PMID: 37378457

7

Transferable Potential Function for Flexible H₂O Molecules Based on the Single-Center Multipole Expansion.

Jónsson EÖ, Rasti S, Galynska M, Meyer J, Jónsson H. Jónsson EÖ, et al. Among authors: galynska m. J Chem Theory Comput. 2022 Dec 13;18(12):7528-7543. doi: 10.1021/acs.jctc.2c00598. Epub 2022 Nov 17. J Chem Theory Comput. 2022. PMID: 36395502

8

Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy.

Gałyńska M, Ásgeirsson V, Jónsson H, Bjornsson R. Gałyńska M, et al. J Phys Chem Lett. 2021 Feb 4;12(4):1250-1255. doi: 10.1021/acs.jpclett.0c03651. Epub 2021 Jan 26. J Phys Chem Lett. 2021. PMID: 33497225 Free PMC article.

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