Publications by Petr Štěpánek

Refereed articles in scientific journals

  1. Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Štěpánek:
    Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism,
    Physical Chemistry Chemical Physics, 26, 9179-9196 (2024).
    [DOI: 10.1039/D3CP02547K ]

  2. Eelis Kamula, Juha Vaara, Petr Štěpánek:
    Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules,
    Physical Chemistry Chemical Physics, 25, 27731-27743 (2023).
    [DOI: 10.1039/D3CP02352D ]

  3. Petr Štěpánek, Perttu Lantto:
    Unexpected NMR shieldings of sp- and sp2-hybridized carbon atoms in graphyne systems,
    Physical Chemistry Chemical Physics, 24, 25513-25521 (2022).
    [DOI: 10.1039/D2CP03837D ]

  4. Petr Štěpánek
    Nuclear spin-induced optical rotation of functional groups in hydrocarbons
    Physical Chemistry Chemical Physics, 22, 22195-22206 (2020).
    [DOI: 10.1039/D0CP02856H ] [Pre-print version] Featured in 2020 PCCP HOT Article Collection

  5. Petr Štěpánek, Anu M. Kantola
    Low-concentration measurements of nuclear spin-induced optical rotation using SABRE hyperpolarization
    Journal of Physical Chemistry Letters, 10, 5458-5462 (2019)
    [DOI: 10.1021/acs.jpclett.9b02194 ] [University of Oulu repository]

  6. Petr Štěpánek, Sonia Coriani
    Spatial localization in nuclear spin-induced circular dichroism - a quadratic response function analysis
    Physical Chemistry Chemical Physics, 21, 18082-18091 (2019)
    [DOI: 10.1039/C9CP01716J] [University of Oulu repository]
    Featured in 2019 PCCP HOT Article Collection

  7. Petr Štěpánek, Clara Sanchez-Perez, Ville-Veikko Telkki, Vladimir V. Zhivonitko, Anu M. Kantola:
    High-throughput continuous-flow system for SABRE hyperpolarization
    Journal of Magnetic Resonance, 300, 8-17 (2019)
    [DOI: 10.1016/j.jmr.2019.01.003] [University of Oulu repository]

  8. Jakub Kaminský, Jakub Chalupský, Petr Štěpánek, Jan Kříž, Petr Bouř
    Vibrational structure in magnetic circular dichroism spectra of polycyclic aromatic hydrocarbons
    Journal of Physical Chemistry A, 121, 9064-9073 (2017)
    [DOI: 10.1021/acs.jpca.7b10120] [University of Oulu repository]

  9. Petr Štěpánek, Sonia Coriani, Dage Sundholm, Vasily A. Ovchinnikov, Juha Vaara
    Relation between molecular electronic structure and nuclear spin-induced circular dichroism
    Scientific Reports, 7, Article number: 46617 (2017)
    [DOI: 10.1038/srep46617] [University of Oulu repository]

  10. Petr Štěpánek, Thomas Y. Cowie, Martin Šafařík, Jaroslav Šebestík, Radek Pohl, Petr Bouř
    Resolving electronic transitions in synthetic fluorescent protein chromophores by magnetic circular dichroism
    ChemPhysChem, 17, 2348-2354 (2016)
    [DOI: 10.1002/cphc.201600313]

  11. Petr Štěpánek, Michal Straka, Jaroslav Šebestík, Petr Bouř
    Magnetic circular dichroism of chlorofullerenes: Experimental and computational study
    Chemical Physics Letters, 647, 117-121 (2016)
    [DOI: 10.1016/j.cplett.2016.01.047]

  12. Petr Štěpánek, Petr Bouř
    Origin-independent sum over states simulations of magnetic and electronic circular dichroism spectra via the localized orbital/local origin method
    Journal of Computational Chemistry, 36, 723-730 (2015)
    [DOI: 10.1002/jcc.23845]

  13. Paul E. Reyes-Gutierrez, Michael Jirásek, Lukáš Severa, Pavlína Novotná, Dušan Koval, Petra Sázelová, Jan Vávra, Andreas Meyer, Ivana Císařová, David Šaman, Radek Pohl, Petr Štěpánek, Petr Slavíček, Benjamin J. Coe, Miroslav Hájek, Václav Kasička, Marie Urbanová, Filip Teplý
    Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region
    Chemical Communications, 51, 1583-1586 (2015)
    [DOI: 10.1039/c4cc08967g]

  14. Lubomir Pospíšil, Lucie Bednárová, Petr Štěpánek, Petr Slavíček, Jan Vávra, Magdalena Hromadová, Helena Dlouhá, Ján Tarábek, Filip Teplý
    Intense chiroptical switching in a dicationic helicene-like derivative: Exploration of a viologen-type redox manifold of a non-racemic helquat
    Journal of the American Chemical Society, 136, 10826-10829 (2014)
    [DOI: 10.1021/ja500220j]
    Cover featured article

  15. Michal Straka, Petr Štěpánek, Sonia Coriani, Juha Vaara
    Nuclear spin circular dichroism in fullerenes: a computational study
    Chemical Communications, 50, 15228-15231 (2014)
    [DOI: 10.1039/c4cc07271e]

  16. Petr Štěpánek, Petr Bouř
    Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions
    Physical Chemistry Chemical Physics, 16, 20639-20649 (2014)
    [DOI: 10.1039/c4cp02668c]

  17. Petr Štěpánek, Petr Bouř
    Computation of magnetic circular dichroism by sum-over-states summations
    Journal of Computational Chemistry, 34, 1531-1539 (2013)
    [DOI: 10.1002/jcc.23277]
    Inside cover featured article

  18. Petr Štěpánek, Michal Straka, Valery Andrushchenko, Petr Bouř
    Communication: Fullerene resolution by the magnetic circular dichroism
    Journal of Chemical Physics, 138, Article number: 151103 (2013)
    [DOI: 10.1063/1.4802763]

  19. Petr Štěpánek, Valery Andrushchenko, Kenneth Ruud, Petr Bouř
    Porphyrin protonation studied by magnetic circular dichroism
    Journal of Physical Chemistry A, 116, 778-783 (2012)
    [DOI: 10.1021/jp2105192]

  20. Petr Štěpánek, Petr Bouř, Michal Straka
    Assignment of the He@C84 isomers in experimental NMR spectra using density functional calculations
    Chemical Physics Letters, 500, 54-58 (2010)
    [DOI: 10.1016/j.cplett.2010.09.061]

Book chapters