A multistate energy decomposition analysis (MS-EDA) method is described to dissect the
energy components in molecular complexes in excited states. In MS-EDA, the total binding …

N-Heteropolycycles (NHPCs) represent a promising substance class for applications in
functional organic materials, since their electronic structure and the resulting individual …

Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials
with excited-state properties relevant for optoelectronics applications. Predicting the …

Organic semiconductors exhibit properties of individual molecules and extended crystals
simultaneously. The strongly bound excitons they host are typically described in the …

Multireference perturbation theory with complete active space self‐consistent field
(CASSCF) reference functions was applied to the study of the valence π→ π* excited states …

This paper presents nanoscopic aspects of electronic aging in dielectrics, as the result of the
interaction of excess non-thermalized carriers with the media. Hot electrons are …

Ab initio calculations have been carried out for the singlet and triplet excited states of
naphthalene. Excitation energies have been calculated using multiconfigurational second …

N-heterotriangulenes (N-HTAs) are promising organic semiconductors for applications in
field effect transistors and solar cells. Thereby the electronic structure of organic/metal …

The first order and second order corrected photoluminescence quantum yields are
computed and compared to experiment for naphthalene in this manuscript discussing …

Solving the Bethe-Salpeter equation (BSE) for the optical polarization functions is a first
principles means to model optical properties of materials including excitonic effects. One …