Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …

A detailed understanding of radiative and nonradiative processes in peptides containing an
aromatic chromophore requires the knowledge of the nature and energy level of low-lying …

Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-
induced emission. Despite many studies on the optical properties of TPE and its derivatives …

Amyloids have unique structural, chemical, and optical properties. Although much
theoretical effort has been directed toward understanding amyloid nucleation, the …

Nonadiabatic dynamics simulation of electronically-excited states has been a research area
of fundamental importance, providing support for spectroscopy, explaining photoinduced …

The well-known correlation between structure and functionality has motivated generations of
scientists to intensively investigate the structural behaviour of peptide and protein systems …

Fluorescence in biological systems is usually associated with the presence of aromatic
groups. Here, by employing a combined experimental and computational approach, we …

Semiclassical methods to simulate both steady and time-resolved photoelectron spectra are
presented. These approaches provide spectra with absolute band shapes and vibrational …

Exciton dynamics governs energy transfer and charge generation in organic functional
materials. We investigate high-energy nonadiabatic excited-state dynamics for a …