Blar i forfatter Artikler, rapporter og annet (Administrasjonen) "Bast, Radovan"

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    • The DIRAC code for relativistic molecular calculations 

      Saue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans-Jørgen Aa.; Visscher, Luuk; Aucar, Ignacio Agustín; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loïc; Hedegård, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Lærdahl, Jon Kristen; Vidal, Marta L; Nayak, Malaya K.; Olejniczak, Małgorzata; Olsen, Jógvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P. (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-05-26)
      DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory. At the self-consistent-field level, a ...

    • Simulating crude oil exposure, uptake and effects in North Atlantic Calanus finmarchicus populations 

      Broch, Ole Jacob; Nepstad, Raymond; Ellingsen, Ingrid H.; Bast, Radovan; Skeie, Morten; Carroll, JoLynn (Journal article; Tidsskriftartikkel; Peer reviewed, 2020-10-08)
      A simulation model framework (SYMBIOSES) that includes a 3-dimensional ocean physics and biology model and a model for transport and fate of oil was used to investigate the potential for bioaccumulation and lethal/sublethal effects of oil components in the copepod <i>Calanus finmarchicus</i> in the Lofoten-Vesterålen archipelago of Norway. The oil model is coupled with the biology model by way of a ...

    • Spatial Contributions to Nuclear Magnetic Shieldings 

      Jinger, Rahul Kumar; Fliegl, Heike; Bast, Radovan; Dimitrova, Maria; Lehtola, Susi; Sundholm, Dage (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-02-19)
      We develop a methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities which are calculated from the current density via the Biot–Savart relation. Atomic contributions to nuclear magnetic shielding constants can be estimated within our framework with a Becke partitioning scheme. The new features have been implemented in the GIMIC program and are applied in this ...