Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …

Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …

Chemical compound space (CCS), the set of all theoretically conceivable combinations of
chemical elements and (meta-) stable geometries that make up matter, is colossal. The first …

Machine learning (ML) has emerged as a formidable force for identifying hidden but
pertinent patterns within a given data set with the objective of subsequent generation of …

In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …

Machine learning (ML) is quickly becoming a premier tool for modeling chemical processes
and materials. ML-based force fields, trained on large data sets of high-quality electron …

Amino acids are among the building blocks of life, forming peptides and proteins, and have
been carefully 'selected'to prevent harmful reactions caused by light. To prevent …

Hundreds of catalytic methods are developed each year to meet the demand for high-purity
chiral compounds. The computational design of enantioselective organocatalysts remains a …