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Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Calculation of the Jahn-Teller parameters with DFT / Izračunavanje Jan-Telerovih parametara primenom teorije funkcionala gustine
(Serbian Chemical Society, 2019)
In this review, we present Density Functional Theory (DFT) procedure to calculate the Jahn-Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the Intrinsic Distortion Path ...
Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene
(Serbian Chemical Soc, Belgrade, 2015)
The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)- ...