Publikacje
2023
- 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 - A. Leszczyk, P. Tecmer, K. Boguslawski,
"New Strategies in Modeling Electronic Structures and Properties with Applications to Actinides"
in E. Broclawik, T. Borowski and M. Radoń (editor), Transition Metals in Coordination Environments, Springer Nature, Springer, Cham (2019), pp. 121-160
ISBN: 978-3-030-11714-6
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 - P. Tecmer, K. Boguslawski, dr Dariusz Kędziera,
"Relativistic Methods in Computational Quantum Chemistry"
in J. Leszczynski (editor), Handbook of Computational Chemistry, Springer Netherlands, Dordrecht (2017), pp. 885-926
ISBN: 978-3-319-27281-8
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