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Linearized coupled cluster correction on the antisymmetric product of 1-reference orbital geminals. Boguslawski, K.; Ayers, P. W., J. Chem. Theory Comput. 11, 5252–5261 (2015), http://dx.doi.org/10.1021/acs.jctc.5b00776
Targeting excited states in all-trans polyenes with electron-pair states. Boguslawski, K., J. Chem. Phys. 145, 234105 (2016), http://dx.doi.org/10.1063/1.4972053
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Benchmark of dynamic electron correlation models for seniority-zero wavefunctions and their application to thermochemistry. Boguslawski, K.; Tecmer, P., J. Chem. Theory Comput. 13, 5966–5983 (2017), http://dx.doi.org/10.1021/acs.jctc.6b01134
Erratum: Orbital entanglement in quantum chemistry. Boguslawski, K.; Tecmer, P., Int. J. Quantum Chem. 117, e25455 (2017), http://dx.doi.org/10.1002/qua.25455
Erratum: Targeting excited states in all-trans polyenes with electron-pair states. Boguslawski, K., J. Chem. Phys. 147, 139901 (2017), http://dx.doi.org/10.1063/1.5006124
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules. Norman, P.; Dreuw, A., Chem. Rev. 118, 7208–7248 (2018), https://pubs.acs.org/doi/10.1021/acs.chemrev.8b00156
Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations. Boguslawski, K., J. Chem. Theory Comput. 15, 18–24 (2019), http://dx.doi.org/10.1021/acs.jctc.8b01053
A library for the evaluation of molecular integrals of many-body operators over Gaussian functions. Valeev, E. F.; (2019), http://libint.valeyev.net/
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Open-shell extensions to closed-shell pCCD. Boguslawski, K., Chem. Commun. 57, 12277–12280 (2021), http://dx.doi.org/10.1039/D1CC04539C
Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions. Nowak, A.; Legeza, Ö.; Boguslawski, K., J. Chem. Phys. 154, 084111 (2021), http://dx.doi.org/10.1063/5.0038205
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost. Leszczyk, A.; Máté, M.; Legeza, Ö.; Boguslawski, K., J. Chem. Theory Comput. 18, 96–117 (2022), http://dx.doi.org/10.1021/acs.jctc.1c00284
nanobind: tiny and efficient C++/Python bindings. Wenzel, J.; (2022)
Static Embedding with Pair Coupled Cluster Doubles Based Methods. Chakraborty, R.; Boguslawski, K.; Tecmer, P., Phys. Chem. Chem. Phys. 25, 25377–25388 (2023), http://dx.doi.org/10.1039/D3CP02502K
A configuration interaction correction on top of pair coupled cluster doubles. Nowak, A.; Boguslawski, K., Phys. Chem. Chem. Phys. 25, 7289–7301 (2023), http://dx.doi.org/10.1039/D2CP05171K
Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties. Ahmadkhani, S.; Boguslawski, K.; Tecmer, P., J. Chem. Theory Comput. 20, 10443–10452 (2024), https://doi.org/10.1021/acs.jctc.4c01017
Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models. Gałyńska, M.; Boguslawski, K., J. Chem. Theory Comput. 20, 4182–4195 (2024), http://dx.doi.org/10.1021/acs.jctc.4c00172
Exploring Electron Affinities, LUMO Energies, and Band Gaps with Electron-Pair Theories. Gałyńska, M.; Tecmer, P.; Boguslawski, K., J. Phys. Chem. A 128, 11068–11073 (2024), https://doi.org/10.1021/acs.jpca.4c06904
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs. Kriebel, M.H.; Tecmer, P.; Gałyńska, M.; Leszczyk, A.; Boguslawski, K., J. Chem. Theory Comput. 20, 1130–1142 (2024), https://pubs.acs.org/doi/full/10.1021/acs.jctc.3c01110
Reversed Spin Flip. Sujkowski, E.; Leszczyk, A.; Krylov, A.; Boguslawski, K., In preparation X, X–X (2024), X
Electron Attachment Energies from Tailored Coupled Cluster Methods. A Comparison between the Ionized and Electron-Attached Variants. Behjou, S.; Tecmer, P.; Boguslawski, K., J. Chem. Theory Comput. 21, 10315–10328 (2025), https://pubs.acs.org/doi/10.1021/acs.jctc.5c01258
Simple and Efficient Computational Strategies for Calculating Orbital Energies and Pair-Orbital Energies from pCCD-Based Methods. Jahani, S.; Ahmadkhani, S.; Boguslawski, K.; Tecmer, P., J. Chem. Phys. 162, 184110 (2025), https://doi.org/10.1063/5.0262453
Ionization Potentials at Mean-Field Computational Cost: the Extended Koopmans’ Framework for pCCD. Jahani, S.; Boguslawski, K.; Tecmer, P., J. Chem. Theory Comput. 22, 2846-2860 (2026), https://doi.org/10.1021/acs.jctc.5c01922
Efficient and reliable modeling of large π-electron systems with the Pariser–Parr–Pople Hamiltonian and pCCD-based methods. Karimi, Z.; Ahmadkhani, S.; Boguslawski, K.; Tecmer, P., XX X, X–X (2025), X
Frozen-pair-type pCCD-based methods and their double ionization variants to predict properties of prototypical BN-doped light emitters. Pandey, R. D.; de Moraes, M. M. F.; Boguslawski, K.; Tecmer, P., J. Chem. Theory Comput. 21, 5049–5061 (2025), https://doi.org/10.1021/acs.jctc.5c00057
A Cross-Platform Graphical User Interface Using Web Technologies: Simplifying the Setup for PyBEST Calculations. Szczuczko, L.; Boguslawski, K., Int. J. Quantum Chem. X, X–X (2025), X
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States. Boguslawski, K.; Tecmer, P., Faraday Discuss. XX, XX (2026), http://dx.doi.org/10.1039/D6FD00062B
Analytic Gradients and Geometry Optimization for Orbital-Optimized pair Coupled Cluster Doubles. Behjou, S.; Brumboiu, I. E.; Boguslawski, K., J. Chem. Phys. X, X–X (2026), https://arxiv.org/abs/2603.20419
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation. Chakraborty, R.; de Moraes, M. M. F.; Boguslawski, K.; Nowak, A.; Świerczyński, J.; Tecmer, P., J. Chem. Theory Comput. 20, 4689–4702 (2024), https://doi.org/10.1021/acs.jctc.4c00471
Expectation Value-pCCD-Based Methods for Single-Electron Properties. Chakraborty, R.; Ahmadkhani, S.; Świerczyński, J.; Boguslawski, K.; Tecmer, P., J. Phys. Chem. A 129 (29), 6713–6732 (2025), https://doi.org/10.1021/acs.jpca.5c03859
A Flexible, Automated, and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases. Szczuczko, L.; Gałyńska, M.; Szczuczko, J.; Boguslawski, K., J. Phys. Chem. Lett. (2026), 10.1021/acs.jpclett.6c01049; arXiv preprint arXiv:2605.14611.
DAISpY: A Domain Assignment and Interface Solution in pYthon for Charge-Transfer Analysis. Szczuczko, J.; Szczuczko, L.; Boguslawski, K., submitted to Comput. Phys. Commun. (under review), 2026.
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture. Dobrowolska, A.; Tecmer, P.; Sujkowski, E.; Ahmadkhani, S.; Mazur, G.; Noga, K.; Hammond, J.; Boguslawski, K., arXiv preprint arXiv:2603.20912 (2026), https://arxiv.org/abs/2603.20912