This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

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 …

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 …

The understanding of the mechanism and dynamics of chemical processes requires the use
of quantum mechanical calculations. In fact, quantum mechanics (QM) is necessary for the …

Firefly oxyluciferin is the chemical product of bioluminescence responsible for light emission.
Experiments have already shown that different analogues of natural oxyluciferin, exhibit …

The presence of carboxyl groups in a molecule delivers an affinity to metal cations and a
sensitivity to the chemical environment, especially for an environment that can give rise to …

The emitted color in fireflies' bioluminescent systems depends on the beetle species the
system is extracted from and on different external factors (pH, temperature…) among others …