Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

The band shapes corresponding to both the absorption and emission spectra of a set of 20
representative conjugated molecules, including recently synthesized structures, have been …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Vibrational–electronic (vibronic) coupling plays a critical role in excitation energy transfer in
molecular aggregates and pigment–protein complexes (PPCs). But the interplay between …

The development of molecular machines has long been a dream of scientists and is
expected to revolutionize many aspects of technology and medicine. As the prerequisite of a …

A fundamental understanding of photo-induced processes in opto-electronic thin film
devices is a prerequisite for the rational design of improved organic semiconductor …

Excimeric systems (ie, excited dimers) have well served as model compounds for the study
of the delocalization of electronic energy over weakly interacting chromophores. However …

After decades of research on molecular excitons, only few molecular dimers are available on
which exciton and vibronic coupling theories can be rigorously tested. In centrosymmetric H …