Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

Abstract Machine learning (ML) outperforms traditional approaches in many molecular
design tasks. ML models usually predict molecular properties from a 2D chemical graph or a …

The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective
functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine …

We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM)
dataset that contains the structural and electronic information of 59,783 low-and high-energy …

A clinical casein kinase 2 inhibitor, CX-4945 (silmitasertib), shows significant affinity toward
the DYRK1A and GSK3β kinases, involved in down syndrome phenotypes, Alzheimer's …

The photochemical deracemization of 2, 4-disubstituted 2, 3-butadienamides (allene
amides) was investigated both experimentally and theoretically. The reaction was catalyzed …

Upon irradiation in the presence of a chiral benzophenone catalyst (5 mol%), a racemic
mixture of a given chiral imidazolidine-2, 4-dione (hydantoin) can be converted almost …

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …