Browsing Kjemisk institutt by Author "Helgaker, Trygve"
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Skjelstad, Bastian; Helgaker, Trygve; Maeda, Satoshi; Balcells Badia, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)C–H activation in alkanes poses a major challenge in chemistry due to the inert character of this bond, manifesting the necessity of improved catalysts. Although various metal–oxo complexes are known to facilitate alkane ...
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Peters, Laurens; Tellgren, Erik Ingemar; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)Ab initio molecular dynamics in a magnetic field requires solving equations of motion with velocity-dependent forces – namely, the Lorentz force arising from the nuclear charges moving in a magnetic field and the Berry ...
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Teale, Andrew Michael; Coriani, Sonia; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2012)Recently, we have implemented a scheme for the calculation of the adiabatic connection linking the Kohn-Sham system to the physical, interacting system. This scheme uses a generalized Lieb functional, in which the ...
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Pemberton, Miles J.; Irons, Tom J. P.; Helgaker, Trygve; Teale, Andrew Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change ...
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Almenningen, Arne; Helgaker, Trygve; Haaland, Arne; Samdal, Svein (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 1982)