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Publications 2002

  1. M. Engström, J. Vaara, B. Schimmelpfennig, and H. Ågren:
    Density functional theory calculations of EPR parameters of a nitroxide spin label in Tissue factor and Factor VIIa protein complex,
    Journal of Physical Chemistry B 106, 12354-12360 (2002). [DOI]

  2. M. Kaupp, C. Remenyi, J. Vaara, O. L. Malkina, and V. G. Malkin:
    Density functional calculations of electronic g-tensors for semiquinone radical anions. The role of hydrogen bonding and substituent effects,
    Journal of the American Chemical Society 124, 2709-2722 (2002). [DOI]

  3. J. Jokisaari, S. Järvinen, J. Autschbach, and T. Ziegler:
    199Hg shielding tensor in methylmercurey halides: NMR experiments and ZORA DFT calculations,
    Journal of Physical Chemistry A 106, 9313-9318 (2002). [DOI]

  4. J. Konu, A. Maaninen, K. Paananen, P. Ingman, R. S. Laitinen, T. Chivers, and J. Valkonen:
    Preparation and structural characterization of (Me3SiNSN)2Se, a new synthon for sulfur-selenium nitrides,
    Inorganic Chemistry 41(6), 1430-1435 (2002). [DOI]

  5. J. Kowalewski, M. Effemey and J. Jokisaari:
    Dipole-dipole coupling constant for a directly bonded CH-pair. A carbon-13 relaxation study,
    Journal of Magnetic Resonance, 157, 171-177 (2002). [DOI]

  6. P. Lantto, J. Vaara, and T. Helgaker:
    Spin-spin coupling tensors by density-functional linear response theory,
    Journal of Chemical Physics 117, 5998-6009 (2002). [DOI]

  7. P. Lantto, J. Vaara, A. M. Kantola, V.-V. Telkki, B. Schimmelpfennig, K. Ruud, and J. Jokisaari:
    Relativistic spin-orbit coupling effects on secondary isotope shifts of 13C nuclear shielding in CX2 (X = O, S, Se, Te),
    Journal of the American Chemical Society 124, 2762-2771 (2002). [DOI]

  8. P. Lantto:
    Electronic structure studies on NMR spin-spin coupling and nuclear shielding tensors,
    Thesis in Report series in physical sciences 24 (2002). ISBN 951-42-6879-2

  9. J. Vaara, J. Jokisaari, R. E. Wasylishen, and D. L. Bryce:
    Spin-spin coupling tensors as determined by experiment and computational chemistry,
    Progress in Nuclear Magnetic Resonance Spectroscopy 41, 233-304 (2002). [DOI]

  10. S.L. Segel, R.J.C. Brown, E.E. Ylinen, L.P. Ingman, and T.J. Bastow:
    Quadrupole coupling in ammonium metaperiodate at low temperature,
    Zeitschrift für Naturforschung 57a, 661-662 (2002).

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