Browsing Kjemisk institutt by Author "Francotte, Robin"

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  • Extending conceptual DFT to include external variables: the influence of magnetic fields 
    Francotte, Robin; Irons, Tom J. P.; Teale, Andrew Michael; de Proft, Frank; Geerlings, Paul (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant ...