Počet záznamů: 1

Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules

  1. 1.
    0342972 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T.
    Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
    Journal of Chemical Theory and Computation. Roč. 6, č. 6 (2010), s. 1580-1589 ISSN 1549-9618
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: NMR * DFT * extrapolation
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules in the Kohn-Sham limit. 42 density functionals were used and the CBS estimated results were critically compared with earlier reported literature data and experimental results.
    Trvalý link: http://hdl.handle.net/11104/0185567