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Dariusz W. Szczepanik

K. Guminski Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
Gronostajowa 2, 30-387 Krakow, Poland
(048) 12 686 23 90
dariusz.szczepanik@uj.edu.pl



PL  Journal articles

  1. Effect of solvent on the structural diversity of quasi-aromatic Möbius cadmium(II) complexes...
    G. Mahmoudi, F.A. Afkhami, A. Castineiras, G. Giester, I.A. Konyaeva, F.I. Zubkov, F. Qu, A. Gupta, M.P. Mitoraj, F. Sagan,
    D.W. Szczepanik, D.A. Safin, Phys. Chem. Chem. Phys. 20 (2018) submitted.
     
  2. A simple alternative for the pseudo-π method.
    D.W. Szczepanik ()
    Int. J. Quantum Chem. 118 (2018) e25696. DOI: 10.1002/qua.25696.   PDF 
     
  3. Aromaticity of acenes: the model of migrating circuits.
    D.W. Szczepanik (), M. Solà, T.M. Krygowski, H. Szatylowicz, M. Andrzejak, B. Pawelek, J. Dominikowska, M. Kukulka, K. Dyduch
    Phys. Chem. Chem. Phys. 20 (2018) 13430−13436. DOI: 10.1039/c8cp01108g.   URL 
     
  4. Quasi-aromatic Möbius metal chelates.
    G. Mahmoudi, F. Afkhami, A. Castineiras, I. Garcia-Santos, A. Gurbanov, F.I. Zubkov, M.P. Mitoraj, M. Kukulka, F. Sagan,
    D.W. Szczepanik, I.A. Konyaeva, D.A. Safin, Inorg. Chem. 57 (2018) 4395−4408. DOI: 10.1021/acs.inorgchem.8b00064.   URL 
     
  5. The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity.
    D.W. Szczepanik (), M. Andrzejak, J. Dominikowska, B. Pawełek, T.M. Krygowski, H. Szatylowicz, M. Solà
    Phys. Chem. Chem. Phys. 19 (2017) 28970−28981. DOI: 10.1039/c7cp06114e.   PDF 
     
  6. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.
    D.W. Szczepanik (), M. Solà, M. Andrzejak, B. Pawełek, J. Dominikowska, M. Kukułka, K. Dyduch, T.M. Krygowski, H. Szatylowicz
    J. Comput. Chem. 38 (2017) 1640−1654. DOI: 10.1002/jcc.24805.   URL 
     
  7. From quantum superposition to orbital communication.
    D.W. Szczepanik (), E.J. Zak, J. Mrozek
    Comput. Theor. Chem. 1115 (2017) 80−87. DOI: 10.1016/j.comptc.2017.05.041.   URL 
     
  8. On the three-center orbital projection formalism within the electron density of delocalized bonds method.
    D.W. Szczepanik ()
    Comput. Theor. Chem. 1100 (2017), 13−17. DOI: 10.1016/j.comptc.2016.12.003.   URL 
     
  9. A new perspective on quantifying electron localization and delocalization in molecular systems.
    D.W. Szczepanik ()
    Comput. Theor. Chem. 1080 (2016) 33−37. DOI: 10.1016/j.comptc.2016.02.003.   URL 
     
  10. The lowest triplet states of bridged cis-2,2'-bithiophenes - theory vs experiment.
    M. Andrzejak, D.W. Szczepanik, Ł. Orzeł
    Phys. Chem. Chem. Phys. 17 (2015) 5328−5337. DOI: 10.1039/c4cp03327b.   URL 
     
  11. A uniform approach to the description of multicenter bonding.
    D.W. Szczepanik (), M. Andrzejak, K. Dyduch, E.J. Zak, M. Makowski, G. Mazur, J. Mrozek,
    Phys. Chem. Chem. Phys. 16 (2014) 20514−20523. DOI: 10.1039/c4cp02932a.   URL 
     
  12. Electron delocalization index based on bond order orbitals.
    D.W. Szczepanik (), E.J. Zak, K. Dyduch, J. Mrozek
    Chem. Phys. Lett. 593 (2014) 154−159. DOI: 10.1016/j.cplett.2014.01.006.   URL 
     
  13. Through-space and through-bridge interactions in the correlation analysis of chemical bonds.
    D.W. Szczepanik (), J. Mrozek
    Comput. Theor. Chem. 1026 (2013) 72−77. DOI: 10.1016/j.comptc.2013.10.015.   URL 
     
  14. Nucleophilicity index based on atomic natural orbitals.
    D.W. Szczepanik (), J. Mrozek
    J. Chem. 2013 (2013) 684134 (1−6). DOI: 10.1155/2013/684134.   URL 
     
  15. Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion.
    D.W. Szczepanik (), J. Mrozek
    J. Math. Chem. 51 (2013) 2687−2698. DOI: 10.1007/s10910-013-0230-z.   URL 
     
  16. Ground-state projected covalency index of the chemical bond.
    D.W. Szczepanik (), J. Mrozek
    Comput. Theor. Chem. 1023 (2013) 83−87. DOI: 10.1016/j.comptc.2013.09.008.   URL 
     
  17. On quadratic bond-order decomposition within molecular orbital space.
    D.W. Szczepanik (), J. Mrozek
    J. Math. Chem. 51 (2013) 1619−1633. DOI: 10.1007/s10910-013-0169-0.   URL 
     
  18. Stationarity of electron distribution in ground-state molecular systems.
    D.W. Szczepanik (), J. Mrozek
    J. Math. Chem. 51 (2013) 1388−1396. DOI: 10.1007/s10910-013-0153-8.   URL 
     
  19. On several alternatives for Löwdin orthogonalization.
    D.W. Szczepanik (), J. Mrozek
    Comput. Theor. Chem. 1008 (2013) 15−19. DOI: 10.1016/j.comptc.2012.12.013.   URL 
     
  20. Electron population analysis using a reference minimal set of atomic orbitals.
    D.W. Szczepanik (), J. Mrozek
    Comput. Theor. Chem. 996 (2012) 103−109. DOI: 10.1016/j.comptc.2012.07.021.   URL 
     
  21. Symmetrical orthogonalization within linear space of molecular orbitals.
    D.W. Szczepanik (), J. Mrozek
    Chem. Phys. Lett. 521 (2012) 157−160. DOI: 10.1016/j.cplett.2011.11.047.   URL 
     
  22. Basis set dependence of molecular information channels and their entropic bond descriptors.
    R.F. Nalewajski, D.W. Szczepanik, J. Mrozek
    J. Math. Chem. 50 (2012) 1437−1457. DOI: 10.1007/s10910-012-9982-0.   URL 
     
  23. Probing the interplay between multiplicity and ionicity of the chemical bond.
    D.W. Szczepanik (), J. Mrozek
    J. Theor. Comput. Chem. 10 (2011) 471−482. DOI: 10.1142/s021963361100658x.   URL 
     
  24. Entropic bond descriptors from separated output-reduced communication channels in AO-resolution.
    D.W. Szczepanik (), J. Mrozek
    J. Math. Chem. 49 (2011) 562−575. DOI: 10.1007/s10910-010-9763-6.   URL 

PL  Book chapters

  1. Bond differentiation and orbital decoupling in the orbital-communication theory of the chemical bond.
    R.F. Nalewajski, D.W. Szczepanik, J. Mrozek
    Adv. Quantum Chem. 61 (2011) 1−48 (Chapter 1). DOI: 10.1016/B978-0-12-386013-2.00001-2.   URL 

PL  MSc/PhD theses

  1. Probabilistic models of the chemical bond in the function spaces.
    D.W. Szczepanik (supervisor: J. Mrozek)
    PhD Thesis, Jagiellonian University (2013). DOI: 10.13140/RG.2.2.19414.55368.   PDF 
     
  2. Entropic bond indices from information theory.
    D.W. Szczepanik (supervisor: J. Mrozek)
    MSc Thesis, Jagiellonian University (2008). DOI: 10.13140/RG.2.2.34514.04807.   PDF 







Last update:   2018-01-09