title: Tuning electronic eigenvalues of benzene via doping.
abstract: Using variable atomic numbers within molecular grand-canonical ensemble theory, the highest occupied Kohn-Sham eigenvalue of isoelectronic benzene derivatives is tuned. The performed transmutational changes correspond to the iterative doping with boron and nitrogen. The molecular Fukui function proves to be a reliable index in order to predict the changes in the highest occupied molecular orbital eigenvalue due to doping.
authors: Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors: Valentina
authors: V
authors: Marcon
authors: O Anatole
authors: OA
authors: von Lilienfeld
authors: Denis
authors: D
authors: Andrienko