Publikacje

Typ publikacji:Wszystko Książka Artykuł Rozdział
Lista filadelfijska:Wszystko Tak Nie  



2023
  • 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. Express 29 (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

  • 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





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

  • 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





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