Dye molecules that absorb light in the visible region are key components in many
applications, including organic photovoltaics, biological fluorescent labeling, super …

The solvatochromic behavior of two donor-π bridge-acceptor (D-π-A) compounds based on
the 2-(3-boryl-2-thienyl) thiazole π-linker and indandione acceptor moiety are investigated …

Time dependent density functional theory (TDDFT) is widely used to simulate the excited
states of organic and inorganic molecules. We calculate the transition dipole moments …

Computationally inspired design of organic electronic materials requires robust models of
not only the ground and excited electronic states but also of transitions between these …

An assessment of five different definitions of the principal molecular axis along which
molecules align in a nematic liquid crystal system has been made by analysing fully …

We explore the diverse origins of unpolarized absorption and emission of molecular
polygons consisting of π-conjugated oligomer chains held in a bent geometry by strain …

The electronic and vibrational spectra of cyclopropylbenzene (CPB) and 1, 3-
bromocyclopropylbenzene (BrCPB) in the gas phase were investigated using quantum …

The electronic origin bands A and B of 5-hydroxyindole were measured using rotationally
resolved electronic spectroscopy. From comparison of the experimental rotational constants …

In organic electronics and optoelectronics several crucial physical processes are related to
charge transfer (CT) effects. In this work, we investigate mixing behavior and intermolecular …

We establish that matter-wave diffraction at near-resonant ultraviolet optical gratings can be
used to spatially separate individual conformers of complex molecules. Our calculations …