The chemical reactions underlying the emission of light in fireflies and other bioluminescent
beetles are some of the most thoroughly studied processes by scientists worldwide. Despite …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

Boron-dipyrromethene (BODIPY) molecules form a class of fluorescent dyes known for their
exceptional photoluminescence properties. Today, they are used extensively in various …

Quantum chemistry simulations offer a cost-effective way to computationally design BODIPY
photosensitizers. However, accurate predictions of excitation energies pose a challenge for …

Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …

deMon2k is a readily available program specialized in Density Functional Theory (DFT)
simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review …

This perspective article highlights the challenges in the theoretical description of
photoreceptor proteins using multiscale modeling, as discussed at the CECAM workshop in …

We present a computational investigation of the absorption spectrum in water of 5, 5-
spirocyclopropyl-oxyluciferin (5, 5-CprOxyLH), an analogue of the emitter compound …

Theoretical determinations of absorption cross sections (σ) in the gas phase and molar
extinction coefficients (ε) in condensed phases (water solution, interfaces or surfaces …

Bioluminescence in fireflies and related insects arises as emission from the fluorophore
oxyluciferin, yet the color of the emission in these insects can range from red to green. The …