Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

ORCA is a general‐purpose quantum chemistry program package that features virtually all
modern electronic structure methods (density functional theory, many‐body perturbation and …

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 conductor‐like screening model COSMO, a variant of the dielectric continuum solvation
models, has become very popular due to its algorithmic simplicity, numerical stability, and its …

We present a composite procedure for the quantum‐chemical computation of spin–spin‐
coupled 1H NMR spectra for general, flexible molecules in solution that is based on four …

Anthocyanins and anthocyanidins are polyphenolic compounds, responsible for the red and
blue colours in several fruits, flowers, and leaves. Their colorant properties, bioavailability …

The chiroptical properties of a series of carbo [n] helicenes (n= 4–10) were investigated by
the state-of-the-art approximate coupled cluster and density functional theory calculations …

The electrochemical reduction of CO2 has been proposed as a key sustainable energy
technology to produce C1 feedstocks (eg, CO) and useful fuels (eg, formic acid and …

The conductor‐like screening model COSMO, a variant of the dielectric continuum solvation
models, has become very popular due to its algorithmic simplicity, numerical stability, and its …

The past decade has witnessed an explosive activity in the application of quantum chemical
methods to problems of bioinorganic chemistry. It is now almost commonplace to publish an …