Katharina Boguslawski, Prof. Dr.
Affiliations: | Nicolaus Copernicus University |
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Publications
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| Gałyńska M, Tecmer P, Boguslawski K. (2024) Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories. The Journal of Physical Chemistry. A. 128: 11068-11073 |
| Ahmadkhani S, Boguslawski K, Tecmer P. (2024) Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties. Journal of Chemical Theory and Computation |
| Gałyńska M, de Moraes MMF, Tecmer P, et al. (2024) Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study. Physical Chemistry Chemical Physics : Pccp. 26: 18918-18929 |
| Chakraborty R, de Moraes MMF, Boguslawski K, et al. (2024) Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation. Journal of Chemical Theory and Computation |
| Gałyńska M, Boguslawski K. (2024) Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models. Journal of Chemical Theory and Computation |
| Kriebel MH, Tecmer P, Gałyńska M, et al. (2024) Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs. Journal of Chemical Theory and Computation. 20: 1130-1142 |
| Tecmer P, Gałyńska M, Szczuczko L, et al. (2023) Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials. The Journal of Physical Chemistry Letters. 14: 9909-9917 |
| Jahani S, Boguslawski K, Tecmer P. (2023) The relationship between structure and excited-state properties in polyanilines from geminal-based methods. Rsc Advances. 13: 27898-27911 |
| Chakraborty R, Boguslawski K, Tecmer P. (2023) Static embedding with pair coupled cluster doubles based methods. Physical Chemistry Chemical Physics : Pccp. 25: 25377-25388 |
| Mamache S, Gałyńska M, Boguslawski K. (2023) Benchmarking ionization potentials using the simple pCCD model. Physical Chemistry Chemical Physics : Pccp. 25: 18023-18029 |