Blar i forfatter Artikler, rapporter og annet (kjemi) "Malkin, Elena"

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    • Communication: The absolute shielding scales of oxygen and sulfur revisited 

      Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Ruud, Kenneth; Gauss, Jürgen (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-03-04)
      We present an updated semi-experimental absolute shielding scale for the 17O and 33S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H2 17O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C17O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H2 33S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] ...

    • Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides 

      Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye Beyene; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-07-01)
      We present an implementation of the nuclear spin–rotation (SR) constants based on the relativistic four-component Dirac–Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree–Fock and Kohn–Sham theory, allowing assessment of both pure and hybrid exchange–correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a ...

    • ReSpect: Relativistic spectroscopy DFT program package 

      Repisky, Michal; Komorovsky, Stanislav; Kadek, Marius; Konecny, Lukas; Ekström, Ulf; Malkin, Elena; Kaupp, Martin; Ruud, Kenneth; Malkina, Olga L.; Malkin, Vladimir G. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-11)
      With the increasing interest in compounds containing heavier elements, the experimental and theoretical community requires computationally efficient approaches capable of simultaneous non-perturbative treatment of relativistic, spin-polarization, and electron correlation effects. The ReSpect program has been designed with this goal in mind and developed to perform relativistic density functional ...

    • Spin-rotation and NMR shielding constants in HCl 

      Jaszunski, Michal; Repisky, Michal; Demissie, Taye B.; Komorovsky, Stanislav; Malkin, Elena; Ruud, Kenneth; Garbacz, Piotr; Jackowski, Karol; Makulski, W (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of 1H35Cl are CCl =−53.914 ...