Kenneth G. Dyall, P. Tecmer, Ayaki Sunaga "Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets" J. Chem. Theory Comput.19 (2023), 198-210 DOI: 10.1021/acs.jctc.2c01050
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
dr Anahit Gogyan, P. Tecmer, M. Zawada "Multi-reference ab initio calculations of Hg spectral data and analysis of magic and zero-magic wavelengths" Opt. Express29 (2021), 8654-8665 DOI: 10.1364/OE.416106
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
Giorgio Visentin, Alexei A. Buchachenko, P. Tecmer "Reexamination of the ground-state Born-Oppenheimer Yb2 potential" Phys. Rev. A.104 (2021), 052807 DOI: 10.1103/PhysRevA.104.052807
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
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
2018
P. Tecmer, Cristina E. Gonzales-Espinoza "Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties" Phys. Chem. Chem. Phys.20 (2018), 23424-23432 DOI: 10.1039/c8cp00048d
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, 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
2015
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