Four-component relativistic DFT calculations of (77) Se NMR chemical shifts A gateway to a reliable computational scheme for the medium-sized organoselenium molecules

Four-component relativistic DFT calculations of (77) Se NMR chemical shifts : A gateway to a reliable computational scheme for the medium-sized organoselenium molecules

© 2015 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 36(2015), 23 vom: 05. Sept., Seite 1756-62
1. Verfasser: Rusakov, Yury Yu (VerfasserIn)
Weitere Verfasser: Krivdin, Leonid B
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2015
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article 77Se NMR chemical shift gauge including atomic orbitals-four-component relativistic density functional theory organoselenium compounds relativistic effects
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