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Stable organic radicals integrated into molecular junctions represent apractical realization of the single-orbital Anderson impurity model. Motivatedby recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted togold electrodes, we develop a method that combines density functional theory(DFT), quantum transport theory, numerical renormalization group (NRG)calculations and renormalized super-perturbation theory (rSPT) to compute bothequilibrium and non-equilibrium properties of strongly correlated nanoscalesystems at low temperatures effectively from first principles. We determine thepossible atomic structures of the interfaces between the molecule and theelectrodes, which allow us to estimate the Kondo temperature and thecharacteristic transport properties, which compare well with experiments. Byusing the non-equilibrium rSPT results we assess the range of validity ofequilibrium DFT+NRG-based transmission calculations for the evaluation of thefinite voltage conductance. The results demonstrate that our method can providequalitative insights into the properties of molecular junctions when themolecule-metal contacts are amorphous or generally ill-defined, and that it canfurther give a fully quantitative description when the experimental contactstructures are well characterized.

Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions