Near-UV circular dichroism (CD) spectroscopy is a widely used method that provides, among others, information about the tertiary structure of biomolecular systems such as proteins, RNA, or DNA. Experimental near-UV CD spectra of proteins reflect the...
In the photochromic reactions of 3H-naphthopyrans, two colored isomers TC (transoid-cis) and TT (transoid-trans) are formed. In terms of optimized photo-switchable materials, synthetic efforts are nowadays evolving toward developing 3H-naphthopyran d...
For spin crossover (SCO) complexes, computation results are reported and confirmed with experiments at multiscale levels of the isolated molecule and extended solid on the one hand and theory on the other hand. The SCO phenomenon which characteriz...
Donor–π–acceptor (D–π–A) dyes have garnered significant attention due to their unique optical properties and potential applications in various fields, including optoelectronics, chemical sensing and bioimaging. This stud...
Multiresonant fluorophores are a novel class of organic luminophores with a narrow emission spectrum. They can yield organic light-emitting devices, e.g., OLEDs, with high colour purity. In this study, we applied DFT and multiscale modelling to predi...