▪ Abstract Electron transmission through molecules and molecular interfaces has been a
subject of intensive research due to recent interest in electron-transfer phenomena …

To study the electronic transport of molecular wire circuits, we present a time-independent
scattering formalism which includes an ab initio description of the molecular electronic …

This chapter discusses excited electronic states of anions that possess enough energy to
access an electronic continuum, or in other words, excited states where the excitation …

In continuation of Paper I of this work we describe a practical application of the combination
of complex absorbing potentials (CAPs) with Green's functions. We use a new approach for …

Concerned about the feasibility of traditional bound-electron models to properly describe
ground state anion surfaces, we calculated the negative electron affinity of a representative …

The potential energy surfaces for the fragmentation of the radical anions of p-
nitrochlorobenzene and p-and m-chloroacetophenones were explored using first principle …

The coherent electronic transport through molecular junctions is theoretically modeled. The
interplay of geometry, topology, and chemistry is explored within the Landauer picture of …

Three approximation levels of Koopmans′ theorem are explored and applied: the first
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …

The studies of shape and core-excited resonances are essential in the bonding and
electronic processes of quinones. So far, the experimental results of temporary anion states …

To investigate the temporary anion states of uracil, density functional theory with
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …