Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

Aza-BODIPY is an important class of heteroatom-containing BODIPY analogue with strongly
electron-withdrawing nitrogen atom instead of methine carbon atom at the meso-position …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …

While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …

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

The application of density functional theory (DFT) methods in catalysis has been fast
growing in the last decades thanks to both the availability of more powerful high computing …

Advanced chemical research is increasingly reliant on large computed datasets of
molecules and reactions to discover new functional molecules, understand chemical trends …

The typical aza-BODIPYs in the dye family are known for bright fluorescence, excellent
stability, and tunable absorption wavelengths. Hence, these dyes are attracting the …

The present review was provoked by the demand of a comprehensive overview on the
recent scientific achievements revealing new horizons for advanced applications of organic …