Blar i forfatter Artikler, rapporter og annet (kjemi) "Jaszuński, Michał"

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    • Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules 

      Gao, Bin; Ringholm, Magnus; Bast, Radovan; Ruud, Kenneth; Thorvaldsen, Andreas johan; Jaszuński, Michał (Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)
      We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ...

    • 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 ...