Blar i forfatter Artikler, rapporter og annet (kjemi) "Antušek, Andrej"

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    • Indirect NMR spin-spin coupling constants in diatomic alkali halides 

      Jaszuński, Michał; Antušek, Andrej; Demissie, Taye Beyene; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-12-28)
      We report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These ...

    • NMR absolute shielding scale and nuclear magnetic dipole moment of 207 Pb 

      Adrjan, Bożena; Makulski, Włodzimierz; Jackowski, Karol; Demissie, Taye Beyene; Ruud, Kenneth; Antušek, Andrej; Jaszuński, Michał (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-05-24)
      An absolute shielding scale is proposed for <sup>207</sup>Pb nuclear magnetic resonance (NMR) spectroscopy. It is based on ab initio calculations performed on an isolated tetramethyllead Pb(CH<sub>3</sub>)<sub>4</sub> molecule and the assignment of the experimental resonance frequency from the gas-phase NMR spectra of Pb(CH<sub>3</sub>)<sub>4</sub>, extrapolated to zero density of the buffer gas to ...