Blar i forfatter Artikler, rapporter og annet (kjemi) "Noga, Jozef"

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    • The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals 

      Misenkova, Debora; Lemken, Florian; Repisky, Michal; Noga, Jozef; Malkina, Olga L.; Komorovsky, Stanislav (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-09-28)
      ABSTRACT Four-component relativistic treatments of the electron paramagnetic resonance g-tensor have so far been based on a common gauge origin and a restricted kinetically balanced basis. The results of such calculations are prone to exhibit a dependence on the choice of the gauge origin for the vector potential associated with uniform magnetic field and a related dependence on the basis set ...