Katharina Bogusławski

Nicolaus Copernicus University — Poland

Physics and Astronomy · Physical Sciences

26h-index2.0kcitations77works3.02yr avg
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Research Topics

Advanced Chemical Physics Studies(48), Spectroscopy and Quantum Chemical Studies(22), Machine Learning in Materials Science(16), Radioactive element chemistry and processing(14), Advanced NMR Techniques and Applications(7)

Publications77 total

Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes
Journal of Chemical Theory and Computation·2025Open Access
A Cross‐Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations
International Journal of Quantum Chemistry·2025
From dipeptide systems to polypeptides: evolution of mutual information.
2025Open Access
Expectation Value-pCCD-Based Methods for Single-Electron Properties
The Journal of Physical Chemistry A·2025· 1 citedOpen Access
Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
The Journal of Chemical Physics·2025· 3 cited
Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
arXiv (Cornell University)·2025Open Access
Changing the paradigm in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>f</mml:mi></mml:math>-containing cold molecules: The impact of spin-orbit coupling and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>f</mml:mi><mml:mtext>−</mml:mtext><mml:mi>d</mml:mi></mml:mrow></mml:math> transitions
Physical review. A/Physical review, A·2025
Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories
The Journal of Physical Chemistry A·2024· 6 cited
Correlation in Dipeptide Systems form Quantum Information Theory Perspectives
2024Open Access
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·2024· 8 citedOpen Access
Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
arXiv (Cornell University)·2024Open Access
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
arXiv (Cornell University)·2024Open Access
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
Journal of Chemical Theory and Computation·2024· 7 citedOpen Access
Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models
Journal of Chemical Theory and Computation·2024· 11 citedOpen Access
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
arXiv (Cornell University)·2024Open Access
Benchmarking ionization potentials from pCCD tailored coupled cluster models
arXiv (Cornell University)·2024Open Access
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs
Journal of Chemical Theory and Computation·2024· 12 citedOpen Access
Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study
Physical Chemistry Chemical Physics·2024· 7 cited
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Frequent Co-authors

Paweł Tecmer(35), Paul W. Ayers(9), Markus Reiher(8), Örs Legeza(7), Aleksandra Leszczyk(6), Marta Gałyńska(6), Dariusz Kędziera(5), Patrick Bultinck(4), Stijn De Baerdemacker(4), Dimitri Van Neck(4), Artur Nowak(4), Filip Brzęk(3), Piotr S. Żuchowski(3), Rahul Chakraborty(3), Seyedehdelaram Jahani(3), Somayeh Ahmadkhani(3), Gergely Barcza(2), Christoph R. Jacob(2), Paul A. Johnson(2), Peter A. Limacher(2)