R. Chakraborty, K. Boguslawski, P. Tecmer "Static embedding with pair coupled cluster doubles based methods" Phys. Chem. Chem. Phys.25 (2023), 25377- 25388 DOI: 10.1039/D3CP02502K
S. Jahani, K. Boguslawski, P. Tecmer "The relationship between structure and excited- state properties in polyanilines from geminal-based methods" RSC Adv.13 (2023), 27898-27911 DOI: 10.1039/d3ra05621j
2022
P. Tecmer, K. Boguslawski "Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry." Phys. Chem. Chem. Phys.24 (2022), 23026-23048 DOI: 10.1039/D2CP02528K
A. Leszczyk, Tibor Dome, P. Tecmer, Dariusz Kedziera , K. Boguslawski "Resolving the π-assisted U–N σ f-bond formation using quantum information theory" Phys. Chem. Chem. Phys.24 (2022), 21296-21307 DOI: 10.1039/D2CP03377A
2021
K. Boguslawski "Open-shell extensions to closed-shell pCCD" Chem. Commun.57 (2021), 12277-12280 DOI: 10.1039/d1cc04539c
A. Nowak, Ors Legeza, K. Boguslawski "Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions" J. Chem. Phys.154 (2021), 084111 DOI: 10.1063/5.0038205
K. Boguslawski, A. Leszczyk, A. Nowak, F. Brzęk, P. Żuchowski, Dariusz Kędziera, P. Tecmer "Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics" Comp. Phys. Commun.264 (2021), 107933 DOI: 10.1016/j.cpc.2021.107933
2020
P. Tecmer, F. Schindler, A. Leszczyk, K. Boguslawski "Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions" Phys. Chem. Chem. Phys.22 (2020), 10845 DOI: 10.1039/d0cp01068e
2019
K. Boguslawski " Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations" J. Chem. Theory Comput.15 (2019), 18-24 DOI: 10.1021/acs.jctc.8b01053
A. Nowak, P. Tecmer, K. Boguslawski "Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds" Phys. Chem. Chem. Phys.21 (2019), 19039-19053 DOI: 10.1039/C9CP03678D
F. Brzęk, K. Boguslawski, P. Tecmer, P. Żuchowski "Benchmarking the accuracy of seniority-zero wavefunction methods for non-covalent interactions" J. Chem. Theory Comput.15 (2019), 4021-4035 DOI: 10.1021/acs.jctc.9b00189
A. Leszczyk, P. Tecmer, O. Legeza, K. Boguslawski "Elucidating cation-cation interactions in neptunyl dications using multireference ab initio theory" Phys. Chem. Chem. Phys.21 (2019), 744-759 DOI: 10.1039/c8cp04267e
P. Tecmer, K. Boguslawski, M. Borkowski, P. Żuchowski, Kędziera Dariusz "Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective" Int. J. Quantum Chem.e25983 (2019), 1-15 DOI: 10.1002/qua.25983
2017
K. Boguslawski, P. Tecmer "Benchmark of dynamic electron correlation models for seniority-zero wavefunctions and their application to thermochemistry" J. Chem. Theory Comput.13 (2017), 5966-5983 DOI: 10.1021/acs.jctc.6b01134
K. Boguslawski, P. Tecmer "Erratum: Orbital entanglement in quantum chemistry" Int. J. Quantum Chem.117 (2017), e25455-2 DOI: 10.1002/qua.25455
K. Boguslawski "Erratum:“Targeting excited states in all-trans polyenes with electron-pair states”[J. Chem. Phys. 145, 234105 (2016)]" J. Chem. Phys.147 (2017), 139901 DOI: 10.1063/1.5006124
K. Boguslawski, Florent Real, P. Tecmer, Corinne Duperrouzel, Andre Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valerie Vallet "On the Multi-Reference Nature of Plutonium Oxides: PuO2 2+, PuO2, PuO3 and PuO2(OH)2" Phys. Chem. Chem. Phys.19 (2017), 4317-4329 DOI: 10.1039/C6CP05429C
2016
K. Boguslawski, P. Tecmer, Ors Legeza "Analysis of two-orbital correlations in wave functions restricted to electron-pair states" Phys. Rev. B.94 (2016), 155126 DOI: 10.1103/PhysRevB.94.155126
P. Tecmer, Sung W. Hong, K. Boguslawski "Dissecting the cation-cation interaction between two uranyl units" Phys. Chem. Chem. Phys.18 (2016), 18305-18311 DOI: 10.1039/c6cp03542f
K. Boguslawski "Targeting excited states in all-trans polyenes with electron-pair states" J. Chem. Phys.145 (2016), 234105 DOI: 10.1063/1.4972053
2015
Yilin Zhao, Pawel Tecmer, K. Boguslawski, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul W. Ayers "Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches" Theor. Chem. Acc.134 (2015), 120 DOI: 10.1007/s00214-015-1726-3
K. Boguslawski, Paul W. Ayers "Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals" J. Chem. Theory Comput.11 (2015), 5252-5261 DOI: 10.1021/acs.jctc.5b00776
Daniel Stuart, P. Tecmer, Paul W. Ayers, K. Boguslawski "The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes" RSC Adv.5 (2015), 84311-84320 DOI: 10.1039/C5RA17507K