Katharina Boguslawski
Uniwersytet Mikolaja Kopernika w Toruniu
H-index: 24
Europe-Poland
Top articles of Katharina Boguslawski
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
PyBEST: Improved functionality and enhanced performance | Computer Physics Communications | Katharina Boguslawski Filip Brzęk Rahul Chakraborty Kacper Cieślak Seyedehdelaram Jahani | 2024/4/1 |
Benchmarking ionization potentials from pCCD tailored coupled cluster models | arXiv preprint arXiv:2402.06496 | Marta Gałyńska Katharina Boguslawski | 2024/2/9 |
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs | Journal of Chemical Theory and Computation | Maximilian H Kriebel Paweł Tecmer Marta Gałyńska Aleksandra Leszczyk Katharina Boguslawski | 2024/2/2 |
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation | arXiv preprint arXiv:2404.06385 | Rahul Chakraborty Matheus Morato F de Moraes Katharina Boguslawski Artur Nowak Julian Swierczynski | 2024/4/9 |
Static Embedding with Pair Coupled Cluster Doubles Based Methods | Physical Chemistry Chemical Physics | Rahul Chakraborty Katharina Boguslawski Pawel Tecmer | 2023 |
Benchmarking ionization potentials using the simple pCCD model | Physical Chemistry Chemical Physics | Saddem Mamache Marta Gałyńska Katharina Boguslawski | 2023 |
A configuration interaction correction on top of pair coupled cluster doubles | Physical Chemistry Chemical Physics | Artur Nowak Katharina Boguslawski | 2023 |
Geminal-based strategies for modeling large building blocks of organic electronic materials | Paweł Tecmer Marta Gałyńska Lena Szczuczko Katharina Boguslawski | 2023/10/30 | |
The relationship between structure and excited-state properties in polyanilines from geminal-based methods | RSC Advances | Seyedehdelaram Jahani Katharina Boguslawski Paweł Tecmer | 2023 |
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost | Journal of Chemical Theory and Computation | Aleksandra Leszczyk Mihály Máté Örs Legeza Katharina Boguslawski | 2021/12/29 |
Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry | Paweł Tecmer Katharina Boguslawski | 2022 | |
Resolving the π-assisted U–N σ f-bond formation using quantum information theory | Physical Chemistry Chemical Physics | Aleksandra Leszczyk Tibor Dome Paweł Tecmer Dariusz Kedziera Katharina Boguslawski | 2022 |
Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics | Computer Physics Communications | Katharina Boguslawski Aleksandra Leszczyk Artur Nowak Filip Brzęk Piotr Szymon Żuchowski | 2021/7/1 |
Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions | The Journal of Chemical Physics | Artur Nowak Örs Legeza Katharina Boguslawski | 2021/2/28 |
Open-shell extensions to closed-shell pCCD | Chemical Communications | Katharina Boguslawski | 2021 |
Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions | Physical Chemistry Chemical Physics | Paweł Tecmer Frank Schindler Aleksandra Leszczyk Katharina Boguslawski | 2020 |
Co-Authors
