Carmen Herrmann

TL;DR: It is shown how a description of the local currents within a bridging molecule bound to metallic electrodes can provide chemical insight into current flow, and that interference effects can be characterized by the reversal of ring currents.

TL;DR: This work discusses how organic radicals may act as spin filters in the coherent tunneling regime and how they may be tuned to filter either majority- or minority-spin electrons by adding electron-donating or -withdrawing substituents.

TL;DR: It is recommended that sensitive molecules be used for parameter studies, in particular those whose transmission functions show antiresonance features such as benzene-based systems connected to the electrodes in meta positions and other low-conducting systems such as alkanes and silanes.

TL;DR: This work provides a survey of the definition of electron spin as a local property and its dependence on several parameters in actual calculations, and discusses the results of Sz partitioning and shows that SzA values depend less on these parameters than SASB values.

TL;DR: It is suggested to interpret calculated ROA spectra of large molecules in terms of vibrational bands rather than individual peaks, due to the non-homogeneous effect of the harmonic approximation as well as of the chosen electronic structure method onto the vibrational frequencies, which in a dense region of many vibrations will strongly determine the shape of the spectrum.