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Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
(Elsevier, 2015)
Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion ...