Počet záznamů: 1
Corvergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules
- 1.0342972 - ÚOCHB 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. E-ISSN 1549-9626
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
Počet záznamů: 1