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

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 36(2015), 23 vom: 05. Sept., Seite 1756-62
Auteur principal: Rusakov, Yury Yu (Auteur)
Autres auteurs: Krivdin, Leonid B
Format: Article en ligne
Langue:English
Publié: 2015
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article 77Se NMR chemical shift gauge including atomic orbitals-four-component relativistic density functional theory organoselenium compounds relativistic effects
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