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(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...
(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...